References:

1 Aashani D. Tillekaratne, Nalin de Silva K. M, Rohini M. de ilva, "Push-pull porphyrinsas non-linear optical materials: ab initio quantum chemical calculations", Journal ofMolecular Structure: THEOCHEM 638 (2003) 169-176.

2 Alabugin LV, Manoharan M, Peabody S, Weinhold F, "The Electronic Basis ofImproper Hydrogen Bonding: A Subtle Balance of Hyperconjugation andRehybridization", Journal of the American Chemical Society 125 (2003) 5973-5987.

3 Albright A, "Orbital Interactions in Chemistry", John Wiley & Sons, New York, 1998.

4 Alcolea Palafox M, Tardajos G, Guerrero-Martinez A, Rastogi V.K, Mishra D, OjhaS.P, and Kiefer W, "FT-IR, FT-Raman spectra, density functional computations ofthevibrational spectra and molecular geometry of biomolecule 5-aminouracil", ChemicalPhysics 340 (2007) 17-31.

5 Alexander Borak, "Toward Bridging the Terahertz Gap with Silicon-Based Lasers",Science 308 (2005) 638-639.

6 Alfredo M. Simas, Gerd Bruno da Rocha, Paulo Henrique Menezes, Joseph Miller,Andrea M. S. Silva, "Theoretical nonlinear optics equivalence between mesoionicandpolyenic bridges in push-pull compounds", Journal of the Brazilian ChemicalSociety 16 (2005) 583-588.

7 Allis D.G, Prokhorova D.A, Korter T.M, "Solid-State Modeling of the TerahertzSpectrum of the High explosive HMX", Journal of Physical Chemistry A 110 (2006)1951-1959.

8 Alyar H, Kantarci Z, Bahat M, Kasap E, "Investigation of torsional barriers andnonlinear optical (NLO) properties ofphenyltriazines", Journal of Molecular Structure834-836 (2007) 516-520.

9 Anand P. Singh, Bindhu Jacob, S. Sugunan, "Selective benzoylation ofo-xylene to 3,4­dimethylbenzophenone using various zeolite catalysts", Journal of Molecular CatalysisA: Chemical 139 (1999) 43-53.

10 Anandha Babu G, Thirupugalmani K, Ramasamy P, Ravikumar K, "Crystal structure

and characterization of a novel organic optical crystal: 4-chloro-3­nitrobenzophenone", Crystal Research and Technology 44 (2009) 561-566.

11 Angeli Mary P.A, Dhanuskodi S, "Growth and Characterization of a New NonlinearOptical Crystal: Bis Thiourea Zinc Chloride", Crystal Research and Technology 36

(2001) 1231-1237.

179

12 Arnett E. M, Larsen J. W, "Stabilities of carbonium ions in solution. VI. Large Baker­

Nathan effect for alkylbenzenonium ions", Journal of the American Chemical Society 91 (1969) 1438-1442.

13 Arslan H, Algul 0, Onkol T, "Vibrational spectroscopy investigation using ab initio

and density functional theory analysis on the structure of 3-(6-benzoyl-2-

oxobenzo[ d} oxazol-3 (2H)-yl)propanoic acicf', Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 70 (2008) 606-614.

14 Aruldhas G, "Molecular structure and spectroscopy" PHI Learning Pvt. Ltd.,India 2004.

15 Ashwell G.J, Bloor D (Eds.), "Organic Materials for Nonlinear Optics III", Royal Society of Chemistry Press, Cambridge, 1993.

16 Asli Karakas A, Ayhan Elmali A, HUseyin Onver, Hulya Kara, Yahsi Y, "Synthesis,Structure, "Spectroscopic Studies and ab-initio Calculations on First

HyperpolarizabilitiesN,N'-Bis(2-hydroxy-1-naphthylmethylidene)-1-methyl-1, 2-diam

inoethane-N,N', 0, O'-copper(II)", Zeitschrift fur Naturforschung 61 b (2006) 968-974.

17 Asli Karakas, Huseyin Unver, Ayhan Elmali, I. Svoboda "Study on the second order

optical properties of N-(2, 4-dichloro )-salicylaldimine", Zeitschrift fur N aturforschung 60a (2005) 376-382.

18 Baraistka H, Labudzinska A, Terpinski J, "Laser Raman Spectroscopy: Analytical

Applications", PWN-Polish Scientific Publishers/Ellis Harwood Limited Publishers, 1987.

19 Beatriz H. Cardelino, Robert E. Stickel, Craig E. Moore, "Static second-order

polarizability calculations for large molecular systems", Journal of Physical Chemistry 95 (1991) 8645-8652.

20 Becke A.D, "Density-functional exchange-energy approximation with correct

asymptoticbehavior", Physical Review A 38 (1988) 3098-3100.

21 Bellamy L.J "The infrared spectra of Complex Molecules", Vol.I& 2, Chapmann and Hall, London, 197 5.

22 Bellamy L.J, "The Infrared Spectra of Complex Molecules", Chapmanand Hall, London, 1980.

23 Ben Ahmed A, Feki H, Abid Y, Boughzala H, Minot C, Mlayah A, "Crystal structure,

180

vibrational spectra and theoretical studies of l-histidinium dihydrogen phosphate­

phosphoricacid', Journal of Molecular Structure 920 (2009), 1-7.

24 Bernath P, "Spectra of Atoms and Molecules", Oxford University Press: Toronto, 1995.

25 Bernhard Schrader, "Infrared & Raman Spectroscopy", VCH Pub., Inc., New York,

1995.

26 Beulah J.M. Rajkumar, Ramakrishnan V, "Infrared and laser Raman studies of L­

phenylalanineL-phenylalaninium perchlorate and bis(DL-phenylalaninium) sulphate

mono hydrate", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

58 (2002) 1923-1934.

27 Bhat M.N, Dharmaprakash S.M, "Growth of nonlinear optical y -glycine crystals",

Journal of Crystal Growth 236 (2002) 376-380.

28 Bing Zhao, Y ongnian Zhao, Mengyue Wu, Xuekui Li, Bofu Li, "Ab initio studies on

the vibrational spectra and conformational isomerism of 2,4-dimethyl-1,3-pentadiene",

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 56 (2000) 671-

679.

29 Blanco S.E, Gasull E.1, Ferretti F.H, "UV solvatochromic shifts of 4-hydroxy­

benzophenone and 2,4-dihydroxy-benzophenone in ethanol /acetonitrile mixtures",

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 59 (2003)

2985-2995.

30 Blanco S.E, Silber J.J, Ferretti F.H, "Conformation, hydrogen Bonding and UV

solvatochromic shifts of benzophenone in primary alcohols", Journal of molecular

structure: THEOCHEM 582 (2002) 91-105.

31 Bohr H.G, Jalkanen K.J, Elstner M, Frimand K, Suhai S, "A comparative study of

MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of

N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectra", Chemical Physics 246

(1999) 13-16.

32 Borak A, "Toward Bridging the Terahertz Gap with Silicon-Based Lasers", Science

308 (2005) 638-639.

33 Bouchouit K, Essaidi Z, Abed S, Migalska-Zalas A, Derkowska B, Benali-cherif N,

Mihaly M, Meghea A, Sahraoui B, "Experimental and theoretical studies of NLO

properties of organic-inorganic materials base on p-nitroaniline", Chemical Physics

Letters 455 (2008) 270-274.

181

34 Bradley Ferguson, Xi-Cheng Zhang, "Materials for terahertz science and technology",

Nature Materials 1 (2002) 26-33.

35 Brame Jr. E.G, Grasselli J, "Infrared and Raman Spectroscopy: PartA", Marcel Dekker

Inc.: New York, 1976.

36 Brasselet S, Zyss, J. J. "Multipolar molecules and multipolar fields: probing and

controlling the tensorial nature of nonlinear molecular media", Journal of the Optical

Society of America B 15 (1998) 257-288.

37 Bredas J. L, Adant C, Tacl<X P, Persoons A, "Third-Order Nonlinear Optical Response

in Organic Materials: Theoretical and Experimental Aspects", Chemical Reviews 94

(1994) 243-278.

38 Briget Mary M, Sasirekha V, Ramakrishnan V, "Vibrational spectral analysis of dl­

valine dl-valinium and di-methionine dl-methioninium picrates", Spectrochimica Acta

Part A: Molecular and Biomolecular Spectroscopy 65 (2006) 955-963.

39 Briget Mary M, Sasirekha V, Ramakrishnan V, "Laser Raman and infrared spectral

studies of dl-phenylalaninium nitrate", Spectrochimica Acta Part A: Molecular and

Biomolecular Spectroscopy 62 (2005) 446-452.

40 Briget Mary M, Sasirekha V, Ramakrishnan V, "Spectral investigations of amino acid

picrates", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 65

(2006) 414-420.

41 Briget Mary M, Umadevi M, Ramakrishnan V, "The low-frequency Raman and JR

spectra of nitric acid hydrates", Spectrochimica Acta Part A: Molecular and

Biomolecular Spectroscopy 61 (2005) 3124-3130.

42 Burland D.M, R.D. Miller, C.A. Walsh, "Second-order nonlinearity in poled-polymer

systems", Chemical Reviews 94 (1994) 31-75.

43 Cao X, Fischer G, "The infrared spectra and molecular structure of zwitterionic l-JJ­

phenylalanine", Journal of Molecular Structure 519 (2000) 153-163.

44 Carr G.L, Michael Martin C, Wayne McKinney R Jordan K, George Neil R, and

Williams G.P, "High Power Terahertz Radiation from Relativistic Electrons", Nature

420 (2002) 153-156.

45 Castro J.L, Lopez Ramirez M.R, Arenas J.F, Otero J.C. "Vibrational spectra of 3-

phenylpropionic acid and L-phenylalanine", Journal of Molecular Structure 744--747

(2005) 887-891.

182

46 Castro G.T, Blanco S.E, Arce S.L, Ferretti F.H, "Characterization and structural study

of the complex of Al(III) with 2,4-dihydroxy-benzophenone. Ionic strength and solvent

effects" , Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 59 (2003) 2685-2696.

47 Cesar A. Spedaletti, Mario R. Estrada, Graciela N. Zamarbide, Juan C. Garro, Carlos A. Ponce, Francisco Tomas Vert, "Theoretical study on hydration of two particular

diazanaphthalenes" Journal of Molecular Structure: THEOCHEM 723 (2005) 211-216.

48 Chabanel M, Wojtkowaik B, "Spectrochimie Moleculaire Technique et

Documentation", Paris, 1977.

49 Chandramohan A, Bharathikannan R, Kandavelu V, Chandrasekaran J, Kandhaswamy M.A, "Synthesis, crystal growth, structural, thermal and optical

properties of naphthalene picrate an organic NLO material", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 71 (2008) 755-759.

50 Chemla D.S, Zyss J. (Eds), "Nonlinear Optical Properties of Organic Molecules and

Crystals", London: Academic Press, 1987.

51 Christa Haase, Jinjun Liu and Frederic Merkt "Vibrational spectra of chloroform,

freon-I I and selected isotopomers in the terahertz region", Journal of Molecular Spectroscopy 262 (2010) 61-63.

52 Coe B, "Switchable Nonlinear Optical Metallochromophores with Pyridinium Electron

Acceptor Groups", Accounts of Chemical Research 39 (2006) 383-393.

53 Colin N. Banwell and Elaine M.Mccash" Fundamentals of molecular spectroscopy" Macgraw -Hill, New Delhi 1995.

54 Colthup N .B, Daly L.H, Wiberley S.E, "Introduction to Infrared and Raman

Spectroscopy", Academic Press: New York, 1990.

55 Cones P and Cones J, "Near-Infrared Planetary Spectra by Fourier Spectroscopy. 1

Instruments and Results", Journal of the Optical Society of America 56 (1966) 896-910.

56 Cotton J, "Chemical Applications of Group Theory", Wiley: Toronto, 1990.

57 Cramer, C. J, "Essentials Computational Chemistry", Wiley:Hoboken, NJ, 2004.

183

58 Crookell A, Hendra P.J, Mould H.M, and J.Tumer A, "Fourier transform Raman

spectroscopy in the near-infrared region", Journal of Raman Spectroscopy 21 (1990)

85-90.

59 Cross A.D, Jones R.A, "An Introduction to Practical Infra-Red Spectroscopy",

Butterworths & Co.: London, 1969.

60 Curtiss L.A, Reed A.E, Weinhold F, "Intermolecular interactions from a natural bond

orbital, donor-acceptor viewpoint", Chemical Reviews 88 (1988) 899-926.

61 David M. Bishop, Josep M. Luis and Bernard Kirtman, "Additional compact formulas

for vibrational dynamic dipole polarizabilities and hyperpolarizabilities", Journal of

Chemical Physics 108 (1998) 10013-10017.

62 David P. Shelton, Julia E. Rice, "Measurements and calculations of the

hyperpolarizabilities of atoms and small molecules in the gas phase", Chemical

Reviews 94 (1994) 3-29.

63 Davies A.G, Linfield E.H, "Bridging the Terahertz Gap" Physics World 14 (2004) 37-

41.

64 Davies A. G, Herz L. M, Johnston M. B, Khan A. L. T, Kohler A, and Linfield E. H,

"Low-energy vibrational modes in phenylene oligomers studied by THz time-domain

spectroscopy ", Chemical Physics Letters 377 (2003) 256-262.

65 De la Torre G, Vazquez P, Agullo-Lopez F, Torres T, "Role of structural factors in

the nonlinear optical properties of phthalocyanines and related compounds", Chemical

Reviews 104 (2004) 3723-3750.

66 Dega-Szafran Z, Katrusiak A, Szafran M, Sokolowska E, "Hydrogen bonds and proton

location in 1: 1 and 2: 1 complexes of N-methylmorpholine betaine with picric acid',

Journal of Molecular Structure 615 (2002) 73-81.

67 Dekorsy T, Helm M, Keilmann F, Yakovlev V.A, "Dispersion of the nonlinear

susceptibility of GaAs in the THz range", Physical Review Letters 90 (2003) 55508-

55512.

68 Delfino M, "A Comprehensive Optical Second Harmonic Generation Study of the Non­

Centrosymmetric Character of Biological Structures", Molecular Crystals & Liquid

Crystals 52 (1979) 271-284.

69 Dennington R.I, Keith T, Millam J, Eppinnett K, Hovell W, "GaussView 4.1, Version

3.09", Semichem, Inc. Shawnee Mission, KS, 2003.

184

70 Dhanaraj G, Srinivasan M. R and Bhat H. L, "Vibrational spectroscopic study of L­

arginine phosphate monohydrate (LAP), a new organic non-linear crystal", Journal of Raman Spectroscopy 22 ( 1991) 177-181.

71 Dollish F. R, Fateley W. G and Bentley F, "Characteristic Raman Frequencies of

Organic Compounds", Wiley, Chichester, 1974.

72 Dollish F.R Fateley W, Bentley G, Characteristic F.F, "Raman Frequencies of Organic

Compounds", John Wiley & Sons, New York, 1997.

73 Dolores Troitino, Loma Bailey, Fernando Peral, "Formation of hydrogen-bonded

dimers of uracil and amino acids:Cysteine, lysine and phenylalanine. A density

functional theory study", Journal of Molecular Structure: THEOCHEM 767 (2006) 131-138.

74 Donald M. Burland, Robert D. Miller, Cecilia A. Walsh, "Second-order nonlinearity in

poled-polymer systems", Chemical Reviews 94 (1994) 31-75.

75 Dongfeng Xue and Si yuan Zhang, "Comparison of non-linear optical susceptibilities of

K.Nb03 and LiNb03," Journal of Physics and Chemical of Solids 57 (1996) 1399-1402.

76 Drozd M, Marchewka M.K, "The structure, vibrational spectra and nonlinear optical

properties of the L-lysine X tartaric acid complex-Theoretical studies" Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 64 (2006) 6-23.

77 Effenberger F, Wuerthner F, Steybe F, "Synthesis and Solvatochromic Properties of Donor-Acceptor-Substituted Oligothiophenes", Journal Organic Chemistry, 60 (1995) 2082-2091.

78 Ekkehard Geidel, Ferenc Billes, "Vibrational spectra and harmonic force fields of

pyrrolidine derivatives: comparison between HF, MP2 and DFT force fields"

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 53 (1997) 2537-2551.

79 Emsley J, "Very Strong Hydrogen Bonding", Chemical Society Reviews 9 (1981) 91-124.

80 Enrique J. Baran, Ines Viera, Maria H. Torre "Vibrational spectra of the Cu(II)

complexes of 1-asparagine and 1-glutamine", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 66 (2007) 114-117.

185

81 Enrique R. Batista, Sotiris S. Xantheas and Hannes Jonsson "Molecular multipole

moments of water molecules in ice Ih", Journal of Chemical Physics 109 ( 1998) 4546-

455 l.

82 Eric A. Perpete Jean-Marie Andre and Benoit Champagne, "Vibrational and electronic

second hyperpolarizabilities of all-trans polysilane chains", Journal of Chemical

Physics 109 (1998) 4624-4637.

83 Fabrizia Negri, "Vibrational force fields and spectra of fluorinates stilbenes and their

ions from ab initio and semi-empirical quantum-chemical calculations", Vibrational

Spectroscopy 24 (2000) 125-136.

84 Fantin P.A, Barbieri P.L, Canal Neto A, Jorge F.E, "Augmented Gaussian basis sets of

triple andquadruple zeta valence quality for the atoms H and from Li to Ar:

Applications in HF,MP2, and DFT calculations of molecular dipole moment and

dipole (hyper )polarizability" Journal of Molecular Structure: THEOCHEM 810 (2007)

103-111.

85 Ferraro, K. Nakamoto, "Introductory Raman Spectroscopy", Academic Press, Inc.: San

Diago, 1994.

86 Fonseca T. L, de Oliveira H.C.B, Amaral O.A.V, Castro M.A, "MP2 static first

hyperpolarizability of azo-enaminone isomers", Chemical Physics Letters 413 (2005)

356-361.

87 Foresman J. B, Frisch A, "Exploring Chernistry with Electronic Structure Methods",

Gaussian Inc.: Pittsburgh, 1993.

88 Foresman J. B, Frisch E, "Exploring Chemistry with Electronic Structure Methods

Gaussian", Pittsburgh, 1996.

89 Foster J. P, Weinhold F, "Natural Atomic Orbitals and Natural Population Analysis",

Journal of the American Chemical Society 102 (1980) 7211-7218.

90 Frisch A, Holder A.J, Nielson A.B, "Gaussview Users Manual", Gaussian

Inc.,Pittsburgh, PA, 2000.

91 Frisch M.J, Trucks G.W, Schlegel H.B, Scuseria G. E, Robb M, Cheeseman J. R,

Scalmani G, Barone V, Mennucci B, Petersson G. A, Nakatsuji H, Caricato M, Li X,

Hratchian H.P,Izmaylov A.F, Bloino J, Zheng G, L.Sonnenberg J, Hada M, Ehara M,

Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao 0, Nakai H,

Vreven T, Montgomery J. A, Peralta J. E, Ogliaro F, Bearpark M, Heyd J. J, Brothers

E, Kudin K.N, Staroverov V.N, Kobayashi R, Normand J, Raghavachari K, Rendell A,

186

Burant J.C, Iyengar S.S, Tomasi J, Cossi M, Rega N, Millam J. M, Klene M, Knox J.E,

Cross J. B, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann R.E, Yazyev 0,

Austin A. J, Cammi R, Pomelli C, Ochterski J.W, Martin R. L, Morokuma K,

Zakrzewski V.G, Voth G.A, Salvador P, Dannenberg J.J, Dapprich S, Daniels A.D,

Farkas 0, Foresman J. B, Ortiz J.V, Cioslowski J, and Fox D.J, Gaussian 09, Revision

A. I. Gaussian, Inc., Wallingford CT, 2009.

92 Fujimoto H, Inagaki S, Fukui K, "On the donor-acceptor relationship in cyclic

additions", Journal of American Chemical Society 98 (1976) 2670-2671.

93 Fukui K, "Recognition of stereochemical paths by orbital interaction", Accounts of

Chemical Research 4 (1971) 57-64.

94 Fun H.K, Hemamalini M, Siddaraju B. P, Yathirajan H. S, and Narayana B,

"Orphenadrinium picrate picric acid', Acta Crystallographica E66 (2010) 682-683.

95 Gabin Treboux, Daniel Maynau, Jean Paul Malrieu, "Combining Molecular Mechanics

with Quantum Treatments for Large Conjugated Hydrocarbons. 2. A Geometry­

DependentHeisenberg Hamiltonian", Journal of Physical Chemistry 99 (1995) 6417-

6423.

96 Gallot G, Jamison S.P, McGowan R. W, Grischkowsky D, "Terahertz waveguides",

Journal of the Optical Society of America B 17 (2000) 851-863.

97 Gamil A. Guirgis, Saadia Eltayeb, Yin Li, James R. Durig, "Infrared and Raman

spectra, conformational stability, vibrational assignment, and ab initio calculations of

2-bromo-3-chloropropene", Journal of Molecular Structure 403 (1997) 39-56.

98 Genbo S, Shouwu G, Feng P, Youping H, Zhengdong L, "Investigation of the crystal

structure and NLO properties of 4-aminobenzophenone derivatives", Journal of

Physics D: Applied Physics 26 (1993) B236-B237.

99 George S, "Infrared and Raman Characteristic Group Wavenumbers", Tables and

charts, third ed., Wiley, Chichester, 2001.

100 George Maroulis, "Hyperpolarizability of H20 revisited: accurate estimate of the basis

set limit and the size of electron correlation effects", Chemical Physics Letters 289

(1998) 403-411.

101 Glendening E. D, Badenhoop, J. K, Reed A.E, Carpenter J.E, Weinhold F, "NBD

Version 3.1", TCI, University of Wisconsin, Madison, 1998.

102 Glendening E.D, Badenhoop J.K, Reed A.E, Carpenter J.E, Bohmann J.A, Morales

187

C.M, Weinhold F, "NBO 5.0", Theoretical Chemistry Institute, University of

Wisconsin, Madison, 2001.

103 Grabowski Z.R, Rotkiewicz K and Rettig W, "Structural Changes Accompanying

Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer

States and Structures", Chemical Reviews 103 (2003) 3899-4032.

104 Griffith P.R, Chalmers J.M, Keresztury G, "Raman Spectroscopy: Theory in

Handbook of Vibrational Spectroscopy", John Wiley & Sons Ltd., New York,

2002.

105 Griffiths P.R, and De Haseth J.A, "Fourier transform Infrared Spectroscopy", Wiley,

New York, 1986.

106 Grischkowsky D, Soren Keiding, Martin van Exter, and Ch. Fattinger, "Far-infrared

time-domain spectroscopy with terahertz beams of dielectrics and semiconductors",

Journal of the Optical Society of America 7 (1990) 2006-2015.

107 Gulam Mohamed M, Rajarajan K, Mani G, Vimalan M, Prabha K, Madhavan J,

Sagayaraj P, "Growth and characterization of 2-amino-5-chlorobenzophenone (2A-

5CB) single crystals", Journal Crystal Growth 300 (2002) 409-414.

108 Gussoni M and Castiglin C "Infrared intensities. Use of the CH-stretching band

intensity as a tool for evaluating the acidity of hydrogen atoms in hydrocarbons",

Journal of Molecular Structure 521 (2000) 118-124.

109 Gussoni M, Castiglioni C, Ramos M.N, Rui M.C, Zerbi G, "Infrared intensities: from

intensity parameters to an overall understanding of the spectrum", Journal of

Molecular Structure 224 (1990) 445-4 70.

110 Gustavo L. C. Moura, Alfredo M. Simas, Joseph Miller "Mesoionic rings as efficient

asymmetric bridges for the design of compounds with large optical nonlinearities",

Chemical Physics Letters, 257 (1996) 639-646.

111 Hazen R. M, Trefil, "Science Matters", Anchor, New York, 1991.

112 Herzberg G, "Molecular spectra and structure", Lightning Source Inc., Princeton, 2008.

113 Hermet P, Bantignies J.-L, Maurin D, Sauvajol J.-L, "Terahertz spectroscopy of the

crystalline a-quaterthiophene:A combined experimental and density functional theory

study", Chemical Physics Letters 445 (2007) 47-50.

114 Hernandez-Paredes J, Daniel Glossman-Mitnik, Duarte-Moller A, Flores-Holguin N,

188

"Theoretical calculations of molecular dipole moment, polarizability, · and first

hyperpolarizability of glycine-sodium nitrate", Journal of Molecular Structure:

THEOCHEM 905 (2009), 76-80.

115 Hirschfeld T and Chase B, "FT-Raman Spectroscopy: Development and Justification",

Applied Spectroscopy 40 (1986) 133-283.

116 Hobza P, Havlas Z, "Blue-Shifting Hydrogen Bonds", Chemical Reviews 100 (2000)

4253 -4264.

117 Hoffmann R., Swenson J.R., "Ground and Excited State Geometries of

Benzophenone", Journal of Physical Chemistry 74 (1970) 415-420.

118 Huseyin Unver, Ayhan Elmali, Asli Karakas, Hulya Kara, Emine Donmez," Synthesis,

spectroscopic studies and nonlinear optical behavior of N,N'-bis(2-hydroxy-1-

naphthylmethylidene)-1-methyl-1, 2-diaminoethane-N,N', 0, O'-nickel(II)", Journal of

Molecular Structure 800 (2006) 18-22.

119 lhsan M. Kenawi, Aladin H. Kamel, Rifaat H. Hilal, "BSSE effects on the static dipole

polarizability and first dipole hyperpolarizability of diclofenac sodium", Journal of

Molecular Structure (THEOCHEM) 851 (2008) 46-53.

120 Jaffrey G.A, "An Introduction to Hydrogen Bonding", Oxford University Press, 1997.

121 James C, Jayakumar V.S, Hubert Joe I, "Natural bond orbital analysis and vibrational

spectroscopic studies of H-bonded N,N'-diphenylguanidinium nitrate" Journal of

Molecular Structure 830 (2007) 156-166.

122 James C, Pettit G.R, O.F. Nielson, Jayakumar V.S, Hubert Joe I, "Vibrational spectra

and ab initio molecular orbital calculations of the novel anti-cancer drug

combretastatin A-4 prodrug", Spectrochimica Acta Part A: Molecular and

Biomolecular Spectroscopy 70 (2008) 1208-1216.

123 Jamroz, M.H, "Vibrational energy distribution analysis VEDA 4", Warsaw, 2004.

124 Jana Chocholousova, Vladimir Spirko, Pavel Hobza, "First local minimum of the

formic acid dimer exhibits simultaneously red-shifted 0-H ... 0 and improper blue­

shifted C-H ... 0 hydrtogen bonds", Physical Chemistry Chemical Physics 6 (2004) 37-

41.

125 Jarmelo S, Reva I, Carey P.R, Fausto R, "Infrared and Raman spectroscopic

characterization of the hydrogen-bonding network in L-serine crystal", Vibrational

Spectroscopy 43 (2007) 395--404.

189

126 Jeffrey G.A, "An Introduction to Hydrogen bonding", Oxford University Press,

England, 1997.

127 Jensen F, ''Introduction to Computational Chemistry", John Wiley & Sons, New York,

1999.

128 Jepsen, P.U, Clark S. J, "Precise ab-initio prediction of terahertz vibrational modes in

crystalline systems", Journal of Physical Chemistry Letters 442 (2007) 275-280.

129 Jiang Z. P, Li M, and Zhang X. C, "Dielectric constant measurement of thin filmsby

differential time-domain spectroscopy", Applied Physics Letters 76 (2000)3221-3224.

130 John Clarkson, Even Smith W, "A DFT analysis of the vibrational spectra of

nitrobenzene", Journal of Molecular Structure 655 (2003) 413-422.

131 Johnson B.G, Gill P.M.W, Pople J.A, "The performance of a family of density

functional methods", Journal of Chemical Physics 98 (1993) 5612-5617.

132 Jozef Lipiski, Wojciech Bartkowiak,"Conformation and solvent dependence of the first

and second molecular hyperpolarizabilities of charge-transfer chromophores.

Quantum-chemical calculations", Chemical Physics 245 (1999) 263-276.

133 Jun-na Liu, Zhi-rong Chen, Shen-fen Yuan, "Study on the prediction of visible

absorption Maxima of azobenzene compounds", Journal of Zhejiang University

Science B 6 (2006) 584-589.

134 Kaino T, Cai B, Takayama K, "Fabrication of dast channel optical waveguides",

Advanced Functional Materials (2002) 12599-12603.

135 Kanchana S Thanthiriwatte, Nalin de Silva K.M, "Non-linear optical properties of

novel fluorenyl derivatives-ab initio quantum chemical calculations", Journal of

Molecular Structure: THEOCHEM, 617 (2002) 169-175.

136 Karakas A, Elmali A, Svoboda I, Unver H, "Nonlinear optical properties of some

derivatives of salicylaldimine-based ligands", Journal of Molecular Structure 702

(2004) 103-110.

137 Kechen Wu, Caiping Liu, Chaoyong Mang, "Theoretical studies on vibrational spectra

and nonlinear optical property of L-arginine phosphate monohydrate crystal", Optical

Materials 29 (2007) 1129-1137.

138 Kechen Wu, Jaap G. Snijders, Chensheng Lin, "Reinvestigation of Hydrogen Bond

190

Effects on the Polarizability and Hyperpolarizability of Urea Molecular Clusters",

Journal of Physical Chemistry B 106 (2002) 8954-8958.

139 Keresztury G, Chalmers J. M, Griffith P. R, "Raman Spectroscopy: Theory in

Handbook of Vibrational Spectroscopy", Vol. 1, John Wiley & Sons Ltd.: New York,

2002.

140 Keresztury G, Holly S, Varga J, Besenyei G, Wang A. Y, Durig J. R, "Vibrational

spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment,

conformational analysis and abinitio calculations of S-methyl­

N,Ndimethylthiocarbamate" Spectrochimica Acta Part A: Molecular and Biomolecular

Spectroscopy 49 (1993) 2007-2026.

141 Kirubavathi K, Selvaraju K, Valluvan R, Vijayan N, Kumararaman S, "Synthesis,

growth, structural, spectroscopic and optical studies of a new semiorganic nonlinear

optical crystal: l-Valine hydrochloride", Spectrochimica Acta Part A: Molecular and

Biomolecular Spectroscopy 69 (2008) 1283-1286.

142 Kirubavathi K, Selvaraju K, Vijayan N, Kumararaman S, "Synthesis growth and

characterization of l-Valinium Picrate a new nonlinear optical crystal" Spectrochimica

Acta Part A: Molecular and Biomolecular Spectroscopy 71 (2008) 288-291.

143 Kleinman D.A, "Nonlinear Dielectric Polarization in Optical Media", Physical Review

126 (1962) 1977-1979.

144 Koch J. W, Holthausen M.C, "A Chemist's Guide to Density Functional Theory",

Wiley-VCH, Weinheim, 2000.

145 Kohji Yamamoto, Md. Humayun Kabir, Michitoshi Hayashi and Keisuke Tominaga,

"Low-frequency spectra of the hexamethylbenzene/tetracyanoethylene electron donor­

acceptor complexes in solution studied by terahertz time-domain spectroscopy"

Physical Chemistry Chemical Physics 7 (2005) 1945-1952.

146 Kohn W, Sham L. J, "Self-Consistent Equations Including Exchange and Correlation

Effects", Physical Review A 140 (1965) 1133-1138.

147 Kolev B.B, Kolev T, Seidel R.W, Spiteller M, Mayer-Figge H, Sheldrick W.S, "Self­

Assembly of Hydrogensquarates: Crystal Structures and Properties", Journal of

Physical Chemistry A 112 (2008) 2899-2905.

148 Kolev T, Koleva B.B, Spiteller M, Mayer-Figge H, Sheldrick W.S," 2-Amino-4-

nitroaniline, a Known Compound with Unexpected Properties", Journal of Physical

Chemistry A 111 (2007) 10084-10089.

191

149 Kolev T.M, Stamboliyska B.A, "Vibrational spectra and structure of benzophenone

and its 180 and di O labelled derivatives: an ab initio and experimental study",

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 56 (1999) 119-

126.

150 Kollman P, McKelvey J, Johansson A, Rothenberg S, "Theoretical studies of

hydrogen-bonded dimers. Complexes involving HF. H20, NH3, CHI, H2S, PH3, HCN,

HNC, HCP, CH21\1H, H2CS, H2CO, CH4, CF3,H, C2H2, C2H4, C6H6, F- and

H30+

", Journal of the American Chemical Society 97 (1975) 955-965.

151 Korter T.M, Plusquellic D.F, "Continuous-Wave Terahertz Spectroscopy of

Biotin. Vibrational Anharmonicity in the Far-infrared', Chemical Physics Letters 385

(2004) 45-51.

152 Korter T.M, Allis D.G,"Theoretical Analysis of the Terahertz Spectrum of the High

Explosive P ETN' J. Chem. phys. Chem 7 (2006) 2398-2408.

153 Korter T.M, Balu R, Campbell M.B, M.C. Beard, Gregurick S.K, Heilweil E.J,

"Terahertz spectroscopy of solid serine and cysteine", Chemical Physics Letters 418

(2006) 65-70.

154 Krishnakumar V, Mathammal R, Muthunatesan S, "FT-IR and Raman spectra

vibrational assignments and density functional calculations of 1-naphthyl acetic acid',

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 70 (2008)

210-216.

155 Krishnakumar V, Mathammal R, Muthunatesan S, "Structures and vibrational

frequencies of 2-naphthoic acid and 6-bromo-2-naphthoic acid based on density

functional theory calculations", Spectrochimica Acta Part A: Molecular and

Biomolecular Spectroscopy 70 (2008) 201-209.

156 Krishnakumar V, Muthunatesan S, Gabor Keresztury , Tom Sundius, "Scaled quantum

chemical calculations and FTIR, FT-Raman spectral analysis of 3,4-diamino

benzophenone" Spectrochimica Acta Part A: Molecular and Biomolecular

Spectroscopy 62 (2005) I 081-1088.

157 Krishnakumar V, Nagalakshmi R, "Studies on the first-order hyperpolarizability and

terahertz generation in 3-nitroaniline", Physica B 403 (2008) 1863-1869.

158 Krishnakumar V, Nagalakshmi R, "Vibrational spectroscopic studies of an organic

non-linear optical crystal 8-hydroxyquinolinium picrate", Spectrochimica Acta Part A:

Molecular and Biomolecular Spectroscopy 66 (2007) 924-934.

192

159 Krishnakumar V, Prabavathi N, "DFT simulations and vibrational analysis of FTIR

and FT-Raman spectra of 2-amino-4,6-dihydroxypyrimidine", Journal of Raman

Spectroscopy 39 (2008) 679-684.

160 Krishnakumar V, Prabavathi N, Muthunatesan S, "Structure and vibrational

frequencies of 1-naphthaldehyde based on density functional theory calculations",

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 69 (2008)

528-533.

161 Kucharska E, Sasiadek W, Janczak J, Ban-Oganowska H, Lorenc J, Weglinski Z, Talik

Z, Hermanowicz K, Hanuza J, "Molecular and crystal structure, IR and Raman

spectra, and quantum chemical calculations for 2-hydroxy-3-cyano-4-methylpyridine",

Vibrational Spectroscopy 53 (2010) 189-198.

162 Kurtz H, Dudis D, "Quantum mechanical methods for predicting nonlinear optical

Properties", in: K. Lipkowtiz, D. Boyd (Eds.),Reviews in Computational

Chemistry,Wiley-VCH, New York, 1998.

163 Kutterruf M.R, Brown C.M, IwakiL.K, Campbell M.B, Korter T.M, Heilweil E,

"Terahertz Spectroscopy of Short-chain Polypeptides", Journal of Physical Chemistry

Letters 375 (2003) 337-343.

164 Kuzmnay H, "Solid Spectroscopy", Springer, New York, 1998.

165 Lakshminarayanan A, Ramachandran G. N Sashisekaran V, "In Conformation of

Biopolymers", edited by G. N. Ramachandran. London:Academic Press, 1967.

166 Landre I. M, Souza T. E, Correa R. S, Martins F. T, Doriguetto A.C, and "A

mono hydrate pseudo polymorph of 3, 4-dihydroxybenzophenone and the role of water in

the crystal assembly of benzophenones", Acta Crystallographica C66 (2010) 463-465.

167 Lantao Guo, Ying Hu, Yan Zhang, Cunlin Zhang, Yunqing Chen, and Zhang X.-C

"Vibrational spectrum of y-HNIW investigated using terahertz time-domain

spectroscopy", Optics Express 14 (2006) 3654-3659.

168 Le Surf J. C. G, "Millimetre-wave optics, devices, and systems", Bristol: Adam Hilger,

1990.

169 Leach A. R, "Molecular Modelling Principles and Applications", Longman, Essex,

1996.

170 Lee C, Yang W, Parr R. G, "Development of the Colle-Salvetti correlation-energy

193

formula into a functional of the electron density", Physical Review B. 3 7 (1988) 785.

171 Lee K.S, Lu T.M, and Zhang X. C, "The measurement of the dielectric and optical

properties of nano thin films by THz differential time-domain spectroscopy",

Microelectronics Journal 34 (2003) 63-69.

172 Leroy G, Louterman -Leloup G, Ruelle P, "Contribution to the Theoritical study of the

Hydrogen bonding 1. The Dimers of Water", Bulletin des Societes Chimiques Beiges

85 (1976) 205-210.

173 Levine I. N, "Quantum Chemistry", Prentice-Hall, Inc.: Englewood Cliffs, New Jersey,

4th ed, 1991.

174 Lin-Vien D, Colthup N.B, Fateley W.G, Grasellim, J.G, "The Hand Book of Infrared

and Raman Characteristic frequencies of organic molecules", Academic Press, New

York, 1991.

175 List E. J. W, Creely C, Leising G, Schulte N, Schluter A. D, Scherf U, Mullen K,

Graupner W, "Excitation energy migration in highly emissive semiconducting

polymers", Chemical Physics Letters 325 (2000) 132-138.

176 Long D. A, "Raman Spectroscopy", McGraw-Hill, Maidenhead, Gt. Britain, 1977

177 Lydia Caroline M, Vasudevan S, "Growth and characterization of L-phenylalanine

nitric acid, a new organic nonlinear optical material", Materials Letters 63 (2008) 41-

44.

178 Lydia Caroline M, Vasudevan S, "Growth and characterization of an organic

nonlinear optical material:L-alanine alaninium nitrate", Materials Letters 62 (2008)

2245-2248.

179 Ma X. F, Zhang X. C, "Determination of ratios between nonlinear-optical coefficients

by using subpicosecond optical rectification", Journal of the Optical Society of

America IOB (1993) 1175-1179.

180 Maciej Pisklak, Dorota Maciejewska, Franciszek Herold, Iwona Wawer, "Solid state

structure of coumarin anticoagulants: warfarin and sintrom. I 3C CPMAS NMR and

GIAO DFT calculations", Journal of Molecular Structure 649 (2003) 169-176.

181 Manabu Kitazawa, Ryoichi Higuchi, Mitsuo Takahashi, Tatsuo Wada, Hiroyuki

Sasabe, "Ultraviolet generation at 266 nm in a novel organic nonlinear optical crystal:

l-pyrrolidone-2-carboxylic acid', Applied Physics Letters 64 (1994) 2477-2480.

194

182 Maroulis G, "Electric multipole moment, dipole and quadrupole (hyper) polarizability

derivatives for HF (XI Sigma+)", Journal of Molecular Structure: THEOCHEM 633

(2003) 177-197.

183 Masayoshi Nakano, Isamu Shigemoto, Satoru Yamada, Kizashi Yamaguchi "Size­

consistent approach and density analysis of hyperpolarizability: Second

hyperpolarizabilities of polymeric systems with and without defects", Journal of

Chemical Physics 103 (1995) 4175-4191.

184 Mayer A and Keilmann F "Far-infrared nonlinear optics. IJ(3) contributions from the

dynamics of free carriers in semiconductors", Physical Review B. 33 (1986) 6962-

6968.

185 Mayer A, Keilmann F, "Far-infrared nonlinear optics 1. Chi(2) near ionic resonance",

Physical Review B33 (1986) 6954-6961.

186 Meider H, Maria L.D, Springborg M, Schmidt K, "Theoretical studies of electronic

properties of corifugated polymers", in: R.Farchioni, G. Grosso (Eds.), "Organic

Electronic Materials - ConjugatedPolymers and Low Molecular Weight Organic

Solids" Springer-Verlag Berlin Heidelberg, Germany, 2001.

187 Mercy H.O, Warren L.F, Webb M.S, Ebbers C.A, Velsko S.P, Kennedy G.C, Catella

G.C, "Second-harmonic generation in zinc tris(thiourea) sulfate", Applied Optics 31

(1992) 5051-5060.

188 Miroslav Medved, Jozef Noga, Denis Jacquemin, Xavier Assfeld, Eric. A. Perpete,

"NLO responses of small polymethineimine oligomers: A CCSD (T) study", Journal of

Molecular Structure: THEOCHEM 821 (2007) 160-165.

189 Misogati L, Varela A.T, Nunes F.D, Bagnato V.S, Melo F.E.A, Mendes Filho J, Zilio

C, "Optical properties of L-alanine Organic Crystals", Optical Materials 6 (1996) 14 7-

152.

190 Mittleman D. M, Jacobsen R. H, and Nuss M. C, "T-ray imaging", IEEE journal of

selected topics in quantum electronics 2 (1996) 679-692.

191 Monaco S.B, Davis L.E, Velsko S.P, Wang F.T, Eimerl D, A.J. Zalkin, "Synthesis

andcharacterization of chemical analogs of L-arginine phosphate", Journal of Crystal

Growth 85 (1987) 252-255.

192 Munn R.W, Ironside C.N, "Principles, Applications of Nonlinear Optical Materials",

Chapman & Hall, London, 1993.

195

193 Nakamoto K, "Infrared and Raman Spectra of Inorganic and Coordination

Compounds", Wiley, New York, 1986.

194 Nakano M, Shigemoto I, Yamada S, Yamaguchi K, "Size-consistent approach and

density analysis of hyperpolarizability: Second hyperpolarizabilities of polymeric

systems with and without defects", Journal of Chemical Physics 103 (1995) 4175-4178.

195 Nalwa H.S, Miyata S, "Nonlinear Optics of Organic Molecules of Polymers", CRC

Press, New York, 1997.

196 Oudar J.L, "Optical nonlinearities of conjugated molecules. Stilbene derivatives and

highlypolar aromatic compounds", Journal of Chemical Physics 67 ( 1977) 446-457.

197 Ove Christiansen, Jurgen Gauss, John F. Stanton, "Frequency-dependent

polarizabilities and first hyperpolarizabilities of CO and H20 from coupled cluster

calculations", Chemical Physics Letters 305 (1999) 147-155.

198 Pan F, Wong M.S, Bosshard C, Gunter P, "Crystal growth and characterization of the

organic salt 4-N, N-dimethylamino-4'-N-methyl-stilbazolium tosylate (dast)",

Advanced Materials 8 (1996) 592-595.

199 Pandiarajan S, Sridhar B, Rajaram R.K, "L-Valine L-valinium perchlorate

monohydrate", Acta Crystallographica E57 (2001) 466-468.

200 Pandiarajan S, Umadevi M, Rajaram R.K, Ramakrishnan V, "Infrared and Raman

spectroscopic studies of l-valine l-valinium perchlorate monohydrate", Spectrochimica

Acta Part A: Molecular and Biomolecular Spectroscopy 62 (2005) 630-636.

201 Parr R, Yang G, "Density-Functional Theory of Atom and Molecules", Oxford press,

(1989).

202 Pasinszki T., Westwood N. P. C, "Unstable chloronitrile oxide, ClCNO, and its stable

ring dimer: generation, spectroscopy and structure", Journal of Physical Chemistry A.

102 (1998) 4939-4947.

203 Pauling L, "General Chemistry 13", Dover, New York, 1970.

204 Pearson F, Slifkin M.A, "The infrared spectra of amino acids and dipeptides",

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 28 (1972)

2403-2417.

205 Pedersen K, Pedersen T.G, Kristensen T.B, Morgen P, "Second-harmonic generation

spectroscopy on quantum wells: Au on Si(l l l)", Applied Physics B 68 (1999) 637-640.

196

206 Pedersen T.G, Pedersen K, Kristensen P.K, Rafaelsen J, Skivesen N" Li Z, HoffmannS.V "Theoretical and experimental studies ofphotoemission from Al quantum wells onSi(lll)", Surface Science 516 (2002) 127-133.

207 Peter Uhd Jepsen, Stewart 1. Clark "Precise ab-initio prediction of terahertzvibrational modesin crystalline systems", Chemical Physics Letters 442 (2007) 275­280.

208 Petrosyan A.M, "Vibrational spectra of I-arginine tetrafluoroborate and I-arginineperchlorate", Vibrational Spectroscopy 41 (2006) 97-100.

209 Petrosyan H.A, Karapetyan H.A, Yu M.Antinpin, Petrosyan A.M, "Nonlinear opticalcrystals ofI-histidine salts", Journal of Crystal Growth 275 (2005) 1919-1925.

210 Pinaky Sett, Joydeep Chowdhury, Prabal Kumar Mallick, "Two-dimensional Ramancorrelation analysis of benzophenone", Journal of Molecular Structure 929 (2009)200-206.

211 Pinaky Sett, Shirsendu Datta, Prabal Kumar Mallick "Vibrational dynamics andstructuralinvestigation of 4-benzoylpyridine", Journal of Raman Spectroscopy 42(2011) 859-869.

212 Politzer P, Truhlar D.G. Kitaura K, Morokuma K, (Eds.), "Chemical Applications ofAtomic and Molecular ElectrostaticPotentials", Plenum Press, New York, 1981.

213 Poornima S. Liyanage, Rohini M. de Silva, Nalin de Silva K.M, "Nonlinear optical(NLO) properties ofnovel organometallic complexes: high accuracy density functionaltheory (DFT) calculations", Journal of Molecular Structure: THEOCHEM 639 (2003)195-201.

214 Pople 1. A, Beveridge D. L, "Approximate Molecular Orbital Theory", McGraw-Hill:New York, 1970.

215 Pople 1. A, Head-Gordon M, Raghavachari K, "Quadratic configuration interaction. Ageneral technique for determining electron correlation energies", Journal of ChemicalPhysics 87 (1987) 5968-5975.

216 Prasad P.R, Williams D.J, "Introduction to Nonlinear Optical Effects in Molecules andPolymers", Wiley-Interscience, New York, 1991.

217 Prasanta Das, Arunan E, Puspendu K. Das, "Infrared spectra ofdimethylnaphthalenesin the gas phase" Vibrational Spectroscopy 47 (2008) 1-9.

197

218 Pulay P, Fogarasi G, Pongor G, Boggs J. E, and Vargha A, "Combination of

Theoretical ab Initio and Experimental Information to obtain Reliable Harmonic Force

Constants. Scaled Quantum Mechanical (SQM) Force Fields for Glyoxal, Acrolein,

Butadiene, Formaldehyde, and Ethylene", Journal of the American Chemical

Society105 (1983) 7037-7047.

219 Rafael M. Escribano, Delia Fernandez-Torre, Victor J. Herrero, Beatriz Martin­

Llorente , Belen Mate , Ismael K. Ortega , Hinrich Grotheb, "The low-frequency

Raman and IR spectra of nitric acid hydrates", Vibrational Spectroscopy 43 (2007)

254-259.

220 Rajasekaran R, Mohan Kumar P, Jayavel R, Ramasamy P, "Influence of pH on the

growth and characteristics of nonlinear optical zinc thiourea chloride (ZTC) single

crystals", Journal of Crystal Growth 252 (2003) 317-323.

221 Ramesh Kumar G, Gokul Raj S, Mohan R, Jayavel R, "Influence of Isoelectric pH on

the Growth Linear and Nonlinear Optical and Dielectric Properties of L-Threonine

Single Crystals", Crystal Growth Design 6 (2006) 1308-1310.

222 Ramesh Kumar G, Gokul Raj S, Mohan R, Jayavel R, "Growth and characterization of

new nonlinear optical l-threonium acetate single crystals", Journal of Crystal Growth

283 (2005) 193-197.

223 Rao L.J, Bhanuprakash K, "A computational study of the non-linear opitcal properties

in pi-sigma-pi coupled donor-acceptor organic molecules", Indian Journal of

Chemistry 39A (2000) 114-119.

224 Rao C.N.R, "Chemical applications of infrared Spectroscopy", Academic Press, New

York, 1963.

225 Ratajczak H, Baran J, Barnes A, Barycki J, Debrus S, Latajka Z , Pietraszko A,

May M, "Structural and vibrational study of a novel nonlinear optical material: 3-

nitrobenzoic acid hydrazide", Journal of Molecular Structure 596 (2001)17-23.

226 Rauhut G and Pulay P "Transferable Scaling Factors for Density Functional Derived

Vibrational Force Fields", J. Phys. Chem., 99 (1995) 3093-3100.

227 Ravikumar B, Rajaram R. K, Ramakrishnan, "Raman and IR spectral studies of L­

phenylalanine L-phenylalaninium dihydrogenphosphate and DL-phenylalaninium

dihydrogenphosphate", Journal of Raman spectroscopy 37 (2006) 597-605.

228 Ravikumar C, Hubert Joe I, "Electronic absorption and vibrational spectra and

nonlinear optical properties of 4-methoxy-2-nitroaniline", Journal of Physical

198

Chemistry Phys. 12 (2010) 94542-9460.

229 Ravikumar C, Hubert Joe I, Jayakumar V.S, "Charge transfer interactions and

nonlinear optical properties of push pull chromophore benzaldehyde phenylhydrazone:

A vibrational approach", Chemical Physics Letters 460 (2008) 552-558.

230 Ravikumar C, Hubert Joe I, Sajan D, "Vibrational contributions to the second-order

nonlinear optical properties of p-conjugated structure acetoacetanilide", Chemical Physics 369 (2010) 1-7

231 Reed A. E, Curtiss L. A, and Weinhold F, "Intermolecular interactions from a natural

bond orbital, donor-acceptor viewpoint", Chemical Reviews 88 (1988) 899-926.

232 Reed A.E, Weinstock R.B, Weinhold F.J, "Natural Population Analysis", Journal of Chemical Physics 83 (1985) 735.

233 Reiten M. T, Harmon S. A and Cheville R. A, "Terahertz beam propagation measured

through three-dimensional amplitude profile determination", Journal of the Optical Society of America B20 (2003) 2215-2225.

234 Rice J.E, Handy N.C, "The calculation of frequency-dependent polarizabilities as

pseudo-energy derivatives", Journal of Chemical Physics ( 1991) 4959-4972.

235 Roege, N.P.G, "A Guide to the Complete Interpretation of Infrared spectra a/Organic

Structure", Wiley, New York, 1999.

236 Gronkiewicz K, Grabowski Z.R, Rettig W, "Structural changes accompanying

intramolecular electron transfer - focus on TIC. T states and structures", Chemical

Physics 103 (2003) 3899-4031.

237 Ruiz Delgado M.C, Hernandez V, Casado J, Lopez Navarrete J.T, Raimundo

J.M,Blanchard P, Roncali J, "Quantum chemical DFT and spectroscopic study of a

push-pull chromophore for second order nonlinear optics containing bithiopheneas

the electron relay", Journal of Molecular Structure (Theochem) 709 (2004) 187-193.

238 Rumi M, Zerbi G, "Conformational dependence of vibrational and molecular nonlinear

optical properties in substituted benzenes: the role of 1t-electron conjugation and back­

donation", Journal of Molecular Structure, 509 (1999) 11-28.

239 Samir M. El-Medani, Teraze A. Youssef, Ramadan M. Ramadan, "Spectroscopic and

X-ray crystal structure of 2-aminobenzimidazole-trinitrobenzene charge-transfer and

2-aminobenzimidazole-picric acid ion-pair derivatives", Journal of Molecular Structure

644 (2003) 77-87.

240 Samuel P. Mickan, Kwang-Su Lee, Toh-Ming Lu, Jesper Munch, "Double modulateddifferential THz-TDS for thin film dielectric characterization", Microelectronics

Journal 33 (2002) 1033-1 042.

241 Sasiadek W, Kucharska E, Hanuza J, Maczka M, Kaminskii AA, Klapper H, "IR andRaman studies, and DFT quantum chemical calculations ofthe vibrational levels for a­4-methylbenzophenone", Vibrational Spectroscopy 43 (2007) 165-176.

242 Schuster P, Sandorfy C, Zundel G, (Eds.), "The Hydrogen Bond, Recent Developmentsin Theory and Experiments", North-Holland, Amsterdam, 1976.

243 Scott A.P, Radom L, "Harmonic vibrational fi-equencies: an evaluation of Hartree­Fock,J.;ff}ller-Plesset, quadratic configuration interaction, density functional theory,

and semiempirical scale factors", Journal of Physical Chemistry 100 (1996) 16502­16513.

244 Sett P, Misra T, Chattopadhyay S, De AK, Mallick P.K, "DFT calculation and Ramanxdtation profile studies of benzophenone molecule", Vibrational Spectroscopy 44(2007) 331-342

245 Shen Y. C, Upadhya P. C, Linfield E. H, Davies A G, "Vibrational spectra of

nucleosides studied using terahertz time-domain spectroscopy" Vibrational

Spectroscopy 35 (2004) 111-114.

246 Siegman A. E, "Lasers", Mill Valley: University Science Books, 1986.

247 Siegrist K, Bucher C.R, Mandelbaum I, Hight Walker AR, Balu R, Gregurick S.K,Plusquelli D.F, "High-resolution terahertz spectroscopy of crystalline trialanine:

extreme sensitivity to beta-sheet f:tructure and cocrystallized water", Journal of theAmerican Chemical Society 128 (2006) 5764-5775.

248 Singh U, Kollman P, "An approach to computing electrostatic charges for molecules",

1. Chern. Phys., 5 (1984) 129-145.

249 Skoog D.A, Leary J.J, "Principles of Instrumental Analysis", Saunders CollegePublishing: Toronto, 1992.

250 Smith B, "Infrared Spectral Interpretation: A Systematic Approach", CRC Press,Washington, DC, 1998.

251 Smith B, "Infrared Spectral interpretation", CRC Press, 1999.

252 Smith B. C, "Infrared Spectra/Interpretation", CRC Press: Boca Raton, FL, 1996.

200

253 Snehalatha M, Ravikumar C, Sekar N, Jayakumar V.S, Hubert Joe I, "FT-Raman, IR

and UV-visible spectral investigations and ab initio computations ofa nonlinear food

dye amaranth," Journal of Raman Spectroscopy, 39 (2008) 928-936.

254 Socrates G. "Infrared Characteristic Group Frequencies", Wiley-Interscience

Publication,New York, 1980.

255 Spreiter R, Bosshard Ch, Pan F, Gunter P, "High-frequency response and acoustic

phonon contribution of the linear electro-optic effect in DAST', Optics Letters 22

(1997) 564-566.

256 Springborg M, Meider H, Maria L.D, Schmidt K, "Theoretical studies of electronicproperties of conjugated polymers", in: R.Farchioni, G. Grosso (Eds.), "Organic

Electronic Materials - CorljugatedPolymers and Low Molecular Weight Organic

Solids", Springer-Verlag Berlin Heidelberg, Germany, 2001.

257 Srinivasan N, Sridhar B and Rajaram R. K, "L-Phenylalanine-nitric acid (2/1)", Acta

Crystallographica A40 (1984) 92.

258 Srinivasan N, Sridhar B, Rajaram R.K, "Bis(DL-Phenylalaninium)Sulfate

monohydrate", Acta Crystallographica E57 (2001) 772-774.

259 Srinivasan P, Kanagasekaran T, Gopalakrishnan R, "Factor group analysis and

hyperpolarizabilitystudies of nonlinear optical L-asparaginium picrate (LASP)

crystals", Spectrochimica Acta Part A 71 (2008) 592-596.

260 Srinivasan P, Vidyalakshmi Y, Gopalakrishnan R, "Studies on the Synthesis, Growth,

Crystal Structure, and Nonlinear Optical Properties of a Novel Nonlinear Optical

Crystal: I-Argininium-4-nitro Phenolate Monohydrate (LARP)", Crystal Growth &Design 8 (2008) 2329-2334.

261 . Stephens PJ, Devlin FJ, Chabalowski C.F, Frisch MJ, "Ab Initio Calculation of

Vibrational Absorption and Circular Dichroism Spectra Using Density Functional

Force Fields", Journal of Physical Chemistry 98 (1994) 11623-11627.

262 Stewart S, Fredricks P.M, "Surface-enhanced Raman spectroscopy of amino acids

adsorbed on an electrochemically prepared silver surface", Spectrochimica Acta Part

A: Molecular and Biomolecular Spectroscopy 55 (1999) 1641-1660.

263 Sundaraganesan N, Priya M, Meganathan C, Joshua B.D, Cornard lP.,"FT-IR, FT­Raman spectra and quantum chemical calculations of 3,4-dimethoxyaniline",Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 70 (2008)50-59.

201

264 Sundius T, "Molvib - A flexible program for force field calculations", Journal of

Molecular Structure 218 (1990) 321-326.

265 Sundius T, "Scaling of ab initio force fields by MOlVIB", Vibrational Spectroscopy,

29 (2002) 89-95.

266 Suresh J. R, Krishnakumar V, and Natarajan S, "l-Phenylalanine-benzoic acid(2/1)",

Acta Crystallographica E61 (2005) 3625-3627.

267 Susan L. Dexheimer "Terahertz Spectroscopy Principles and Applications", CRC

Press Taylor & Francis Group 6000 Broken Sound Parkway NW, Suite 300 Boca

Raton 2008.

268 Sweta Moitra, Tanusree Kar, "Second harmonic generation ofa new nonlinear optical

material l-alanine hydrobromide", Journal of Crystal Growth 310 (2008) 4539-4543.

269 Szabo A, Ostland N.S, "Modern Quantum Chemistry: Introduction to Advanced

Electronic Structure Theory", Dover Publications, Inc.: Mineola, N.Y., 1st ed.; 1996.

270 Szumna A, Jurczak J, Urban czyk-Lipkowska Z, "Competition between p-p stacking

andhydrogen bonding in (1:2) picrates of1,5-diamino-3-oxapentane, 1,8-diamino-3,6­

dioxaoctane andl,5-diamino-3-azapentane-solid state studies", Journal of Molecular

Structure 526 (2000) 165-175.

271 Tadeusz Pluta and Andrzej 1. Sadlej "Electric properties ofurea and thiourea", Journal

Chemical Physics 114 (2001) 136-141.

272 Tahara T, Hamaguchi T, Tasumi M. "Transient resonance Raman spectra of

benzophenone and its four isotopic analogues in the lowest excited triplet state",Journal of Physical Chemistry 91 (1987) 5875-5880.

273 Tekin E.D, Erkoc F, Yildiz I, Erkoc S, "Quantum chemical calculations of warfarin

sodium, warfarin and its metabolites", Communications in Computational Physics 12

(2008) 161-176.

274 Thakur M, Xu J, Bhowmilk A, Zhou L, "Single-pass thin-jilm electro-optic modulator

based on an organic molecular salt", Applied Physics Letters 74 (1999) 635-638.

275 Thomas R. Cundari, Henry A. Kurtz, and Tie Zhou, "Computational Study of

Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal

Thiometalates and Metalates in Solution", Journal of Physical Chemistry A 104 (2000)

4711-4717.

202

276 Thomson H.W, Torkington P, "The vibrational spectra ofesters and ketones", Journalof Chemical Physics 23 (1945) 640-645.

277 Treboux, G, Maynau D, Malrieu J.P, "Combining Molecular Mechanics with QuantumTreatments for Large Conjugated Hydrocarbons .2. A Geometry-DependentHeisenberg Hamiltonian", Journal of Physical Chemistry 99 (1995) 6417-6423.

278 Tsonko Kolev, Bojidarka B. Koleva, Tony Spassov, Emilya Cherneva, MichaelSpiteller, Heike Mayer-Figge, William S. Sheldrick,"Synthesis, spectroscopic, thermaland structural elucidation of 5-amino-2-methoxypyridine ester amide of squaric acidethyl ester: A new material with an infinite pseudo-layered structure and manifestedNLO application", Journal of Molecular Structure 875 (2008) 372-381.

279 Tsonko M. Kolev, Denitsa Y. Yancheva, Bistra A. Stamboliyska, Momtchil D.Dimitrov, Rudiger Wortmann, "Nonlinear optical properties ofpyridinium-betaines ofsquaric acid: Experimental and theoretical study", Chemical Physics" 348 (2008) 45­52.

280 Tubergen MJ, Lavrich RJ, Plusquellic D.F, Suenram R.D, "Rotational spectra andconformational structures of I-phenyl-2-propanol, methamphetamine, and I-phenyl-2­propanone", Journal Physical Chemistry All 0 (2006) 13188-13194.

281 Uma Devi T, Lawrence N, Ramesh Babu R, Ramamurthi K, "Growth andcharacterization of l-prolinium picrate single crystal: A promising NLO crystal",Journal of Crystal Growth 310 (2008) 116-123.

282 Unver H, Karakas A, Elmali A,"Nonlinear optical properties, spectroscopic studiesand structure of 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine",Journal of Molecular Structure 702 (2004) 49-54.

283 Urban M, "ATR ofPolymers", ACS, Washington, D.C, 1996.

284 Varsanyi G, "Vibrational Spectra of Benzene Derivatives", Academic Press, NewYork, 1969.

285 Vein Fateley G. Grasselli W.G, "The Handbook ofInfrared and Raman CharacteristicFrequencies ofOrganic Molecules", Academic Press, New York, 1991.

286 Vesna Volovsek, Goran Baranovic, Lidija Colombo James R. Durig "Vibrationalspectra of para-disubstituted benzophenones", Journal of Raman Spectroscopy 22

(1991) 35-41.

203

287 Vosko S.H, Wilk I, Nusair M, "Accurate spin-dependent electron liquid correlationenergies for local spin density calculations: a critical analysis", Canadian Journal ofPhysics 58 (1980) 1200-1211.

288 Walther M, Plochocka P, Fisher B, Helm H, Uhd Jepsen P, "Collective vibrationalmodes in biological molecules investigated by terahertz time-domain spectroscopy",Biopolymers 67 (2002) 310-313.

289 Wandas M, Czka, Lorenc J, Kucharska E, Ma M, Hanuza J, "Molecular structure andvibrational spectra of 3 (or 4 or 6)-methyl-5-nitro-2-pyridinethiones: FT-JR, FT­Raman and DFT quantum chemical calculations", Journal of Raman Spectroscopy 39(2008) 832-841.

290 Wang W.S, Aggarwal M.D, Choi J, Gebre T, Shields A.D, Penn B.G, Frazier D.O,"Solvent effects and polymorphic transformation of organic nonlinear optical crystalL-pyroglutamic acid in solution growth processes 1 Solvent eOects and growth

morphology" ,Journal of Crystal Growth 198 (1999) 578-582.

291 Wang X.Q, Xu D, Yuan D.R, Tian Y.P, Yu W.T, Sun S.Y, Yang Z.H , Fang Q, LuM.K, Yan Y.X, Meng F.Q, Guo S.Y, Zhang G.H, Jiang M.H, "Synthesis, Structureand properties of a Nonlinear Optical Material :Zinc Cadmium Tetrathiocyanate",Met. Res. Bull., 34 (1999) 2003-2011.

292 Wei Li, Qiaofeng Wu, Yong Ye, Mindao Luo, , Jiming Hu, Yinghong Gu, Fei Niu,Ling Hu, "Density functional theory and ab initio studies of geometry, electronicstructure and vibrational spectra ofnovel benzothiazole and benzotriazole herbicides",Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 60 (2004)2343-2354.

293 Weinhold F, "News & Views: A New Twist on Molecular Shape", Nature 411 (2001)

539-541.

294 Weinhold F, Landis C.R, "Valency and Bonding: A Natural Bond Orbital Donor­Acceptor Perspective", Cambridge University Press, New York, 2005.

295 Weinhold F, "Natural bond orbital methods", in, P. v. R. Schleyer, N. 1. Allinger, T.

Clark,J. Gasteiger, and P. A. Kollman (eds.), "Encyclopedia of ComputationalChemistry" (Wiley, Chichester, UK, 3 (1998) 1792-1811.

296 Weinhold F,"Natural Bond Orbital and extension of Localized Bonding concepts",

Journal of Chemical Education.)76 (1999)1141-1146.

204

297 Winnewisser G, "Spectroscopy in the terahertz region", Vibrational Spectroscopy 8(1995) 241-253.

298 Wilson E.B, JrDecius, J.C and Cross P.C, "Molecular Vibrations: the theory infraredand Raman vibrational spectra", McGraw-Hill, New York (1955).

299 Wojtkowaik B, Chabanel M, "Spectrochimie Moleculaire Technique etDocumentation", Paris, 1977.

300 Xiao Yong-jun, WangJianguo, Wang Bao-Iei, Li Zhengming, and Song Hai-bin "Synthesis and Crystal Structure of 5 4i-PropylZ -( 2'4trobenzenesulfonyl) glutamine"Chemical Research in Chinese 22( 6) (2006) 760-762.

301 Xu D, Jiang M, Tan Z, "A new phase matchable nonlin- ear optical crystal-L-ArgininePhosphate Monohydrate LAP" Acta Chimica Sinica 41 (1983) 570-573.

302 Xu W.J, Zang Y.L, Wu G.L, Su S.P and Qiu D.Y, "Acta Crystallographica" (2007) 188

303 Yamamoto Kohji, Humayun Kabir Md., Hayashi Michitoshi, Tominaga Keisuke "Low­frequency spectra of the hexamethylbenzene/tetracyanoethylene electron donor­acceptor complexes in solution studied by terahertz time-domain spectroscopy",Physical Chemistry Chemical Physics 7 (2005) 1945-1952.

304 Yan-jun Li, "4-Nitroaniline-picric acid", Acta Crystallographica E65 (2009) 2566.

305 Yoshinori Takahashi, Hiroaki Adachi, Tetsuo Taniuchi, Masayuki Takagi,YouichirohHosokawa, Shinji Onzuka, Srinivasan Brahadeeswaran, Masashi Yoshimura, YusukeMori, Hachiro Nakanishi, Takatomo Sasaki, Hiroshi Masuhara, "Organic nonlinear

optical DAST crystals for electro-optic measurement and terahertz wave generation",Journal of Photochemistry and Photobiology A: Chemistry 183 (2006) 247-252.

306 Young D, "Computational Chemistry: A Practical Guide for Applying Techniques to

Real World Problems", John Wiley & Sons, New York, 2001.

307 Yun Shi, Zheng-yu Zhou, "Density functional theory study of the hydrogen bonding

interaction complexes of hydrogen peroxide with glycine", Journal of MolecularStructure: THEOCHEM 674 (2004) 113-119.

308 Yun Zhang, Hua Li, Bin Xi, Yunxia Che, Jimin Zheng, "Growth and characterizationofL-histidine nitrate single crystal, a promising semiorganic NLO material", Materials

Chemistry and Physics 108 (2008) 192-195.

309 Yunqing Chen, Liu H, Deng Y, Schauki D, Fitch M. J, Osiander R, Dodson C, Spicer

205

J. B, Shur M and Zhang X. C, "THz spectroscopic investigation of 2,4-dinitrotoluene",

Chemical Physics Letters 400 (2004) 357-361.

310 Zaderenko P, Gil M.S, Lopez P, Ballesteros P, , Fonseco I, and Albert A "Diethyl 2-

Benzimidazol-1-ylsuccinate-Picric Acid (1/1) -An Inclusion Molecular Complex", Acta

CrystallographicaB53 (1997) 961-967.

311 Zhang Y, Peng X.-H, Chen Y, Chen J, Curioni A, Andreoni W, Nayak S.K, Zhang X.­

C, "A first principle study of terahertz (I'Hz) spectra of acephate", Chemical Physics

Letters 452 (2008) 59-66.

312 Zhengyu Zhou, Dongmei Du, Aiping Fu, Qingsen Yu, "Density functional theory study

on the structure and vibrational spectra for 4-methyl-3-pentene-2-one", Journal of

Molecular Structure: THEOCHEM 530 (2000) 149-154.

313 Zhigang Yan, Dibo Hou, Pingjie Huang, Binghua Cao, Guangxin Zhan and Zekui Zhou

"Terahertz spectroscopic investigation of L-glutamic acid and L-tyrosine",

Measurement Science and Technology 19 (2008) 015602-015606.

314 Zyss J. (Ed.), "Molecular Nonlinear Optics: Materials, Physics, and Devices",

Academic Press, New York, 1994.

315 Zyss J, "Molecular Nonlinear Optics", Academic Press, Boston, 1994.

206