144

BIBLIOGRAPHY

[1]. Adamska E. B., Szafran Z. D., Komasa A., Szafran M.(2015), “Structural and

spectroscopic properties of piperidinium-4-carboxylic acid hydrogen squarate,” Vibrational

Spectroscopy, vol. 81, pp. 13-21.

[2]. Adam F. A. (1987), Zinc(II), “Cobalt(II) and Nickel(II) Complexes of 5-Substituted-1,3,4-

Thiadiazoles,” J. Chin. Chem. Soc. (Taipei, Taiwan), vol. 34, no. 2, pp. 111-115.

[3]. Allen F. H. (1984), “The geometry of small rings. VI. Geometry and bonding in

cyclobutane and cyclobutene,” Acta Crystallogr. B, vol. 40, pp. 64-72.

[4]. Almajan G.L., Innocenti A., Puccetti L., Manole G., Barbuceanu S., Saramet I.,

Scozzafava A., and Supuran C.T. (2005), “Carbonic anhydrase inhibitors. Inhibition of the

cytosolic and tumor-associated carbonic anhydrase isozymes I, II, and IX with a series of

1,3,4-thiadiazole- and 1,2,4-triazole -thiols.,” Bioorg. Med. Chem. Lett., vol. 15, pp. 2347-

2352.

[5]. Alparone A. (2013), “Static and Dynamic Electronic (Hyper)polarizabilities of

Dimethylnaphthalene Isomers: Characterization of Spatial Contributions by Density

Analysis,” Advances in Physical Chemistry, pp. 1-9.

[6]. Alparone A., Librando V. (2012), “IR and Raman spectra of nitroanthracene isomers:

Substitional effects based on density functional theory study,” Spectrochimica Acta Part A:

Molecular and Biomolecular Spectroscopy, vol. 89, pp. 129-136.

[7]. Agarwal P. , Choudhary N. , Gupta A., Tandon P. (2013), “Density functional theory

studies on the structure, spectra (FT-IR, FT-Raman, and UV) and first order molecular

hyperpolarizability of 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine:

Comparison to experimental data,” Vibrational Spectroscopy, vol. 64, pp. 134– 147.

[8]. Aharonov Y., Ben-reuven E., Popescu S., Rohrlich D.(1991), “Born-oppenheimer

revisited,” Nuclear Physics B, vol. 350, pp. 818-830.

[9]. Aichaoui H., Guenadil F., Kapanda C.N., Lambert D.M., Christopher E., McCurdy R.,

Jacques E., Poupaert H. (2009), “Synthesis and pharmacological evaluation of antioxidant

chalcone derivatives of 2(3H)-benzoxazolones,” Med Chem Res, vol. 18, no. 6, pp. 467-476.

[10]. Anitha E. G., Vedhagiri S. J., Parimala K.(2014), “Conformational stability, vibrational

spectra, NLO properties, NBO and thermodynamic analysis of 2-amino-5-bromo-6-methyl-4-

145

pyrimidinol for dye sensitized solar cells by DFT methods,” Spectrochimica Acta Part A, vol.

140, pp. 544-562.

[11]. Arivanandhan M., Sanjeeviraja C., Sankaranarayanan K., Das S.K., Samanta G.K.,

Datta P.K. (2006), “Growth of urea doped benzophenone single crystal for nonlinear optical

applications,” Opt. Mater., vol. 28, pp. 324.

[12]. Arivazhagan M., Kumar J.S. (2012), “Vibrational assignment, HOMO – LUMO, first-

hyperpolarizability and Mulliken’s charge analysis of 2,7-dinitrofluorene,” Indian journal of

pure and applied physics, vol. 50, pp. 363-373.

[13]. Arjunan V., Balamourougane P.S., Govindaraja S. Thillai, Mohan S. (2012), “A

comparative study on vibrational, conformational and electronic structure of 2-

(hydroxymethyl)pyridine and 3-(hydroxymethyl)pyridine,” J. Mol. Struct., vol. 1018, pp. 156-

170.

[14]. Awasthi S.K., Mishra N., Kumar B., Sharma M., Bhattacharya A., Mishra L.C.,

Bhasin V.K. (2009), “Potent antimalarial activity of newly synthesized substituted chalcone

analogs in vitro,” Med Chem Res, vol. 18, no. 6, pp. 407-420.

[15]. Bader R.F.W. (1990), “Atoms in molecules, a quantum theory,” Oxford University

Press, Oxford.

[16]. Bailey R.T., Dines T.J., Tedford M.C. (2011), “Electron–phonon coupling in the

molecular charge transfer crystal 2-(α-methylbenzylamino)-5-nitropyridine,” J Mol Struct,

vol. 992, no.(1-3), pp. 52-58.

[17]. Bartolotti L. (1981), “Time-dependent extension of the Hohenberg-Kohn-Levy

energy-density functional,” J. Phys. Rev. A, vol. 24, no. 4, pp. 1661-1667.

[18]. Bartolotti L.( 1982), “Time-dependent Kohn-Sham density-functional theory,” J. Phys.

Rev. A, vol. 26, no. 4, pp. 2243-2244.

[19]. Becke A. D.(1986), “Density functional calculations of molecular bond energies,” J.

Chem. Phys., vol. 84, pp. 4524-4529.

[20]. Becke A.D. (1993), “Density‐functional thermochemistry. III. The role of exact

exchange,” J. Chem. Phys., vol. 98, pp. 5648-5652.

[21]. Becke, A. D. (1996), “Density‐functional thermochemistry. IV. A new dynamical

correlation functional and implications for exact‐exchange mixing,” J. Chem. Phys., vol. 104,

pp. 1040.

[22]. Becke A. D. (1997), “Density-functional thermochemistry. V. Systematic optimization

of exchange-correlation functional,” J. Chem. Phys., vol. 107, pp. 8554.

146

[23]. Becke A. D. (2014), “Perspective: Fifty years of density-functional theory in chemical

physics,” J. Chem. Phys., vol. 140, pp. 18A301-16.

[24]. Bertoni C. M., Bisi O., and Manghi F. (1978), “Linear-combination-of-atomic-orbitals

description of the electron states at the (0001) surface of hexagonal-close-packed metals,”

Phys. Rev. B, vol.17, pp. 3750–3756.

[25]. Bincy I.P., Gopalakrishnan R. (2014), “Synthesis, growth and characterization of new

organic crystal: 2-Aminopyridinium p-Toluenesulfonate for third order nonlinear optical

applications,” Journal of Crystal Growth, vol. 402, pp. 22–31.

[26]. Bing G., Wie J., Patil P.S., Dharmaprakash S.M. (2008), “Ultrafast optical

nonlinearities and figures of merit in acceptor-substituted 3,4,5-trimethoxy chalcone

derivatives: Structure-property relationships,” J Appl Phys, vol. 103, pp. 103511.

[27]. Binkley J. S., Pople J.A. (1980), “Self-consistent molecular orbital methods. 21. Small

split-valence basis sets for first-row elements,” J. Am. Chem. Soc., vol. 102, pp. 939-947.

[28]. Born M., Oppenheimer R.(1927), “Quantum theory of the molecules,” Ann. d. Phys.,

vol. 84, pp. 457-484.

[29]. Boys S. F. (1950), “Electronic wave functions. I. A general method of calculation for

the stationary states of any molecular system,” Proc. R. Soc. (London) A, 200, pp.542-554.

[30]. Burke K., Perdew J. P., Wang Y. (1998), “Electronic Density Functional Theory:

Recent Progress and New Directions,” Ed. J. F. Dobson, G. Vignale and M. P. Das, Plenum.

[31]. Caro C. Munoz-, Niño A., Sement M.L., Leal J.M., Ibeas S. (2000), “Modeling of

Protonation Processes in Acetohydroxamic Acid,” J. Org. Chem., vol. 65, no. 2, pp. 405-410.

[32]. Ceperley D. M. and Alder B. J.(1980), “Ground State of the Electron Gas by a

Stochastic Method,” Phys. Rev. Lett., vol. 45, pp. 566-568.

[33]. Chattaraji P.K. and Giri S. (2007), “Stability, Reactivity, and Aromaticity of

Compounds of a Multivalent Superatom,” J. Phys. Chem. A, vol. 111, no. 43, pp.11116–

11121.

[34]. Chemla D.S., Zyss J. (1987), “Nonlinear Optical Properties of Organic Molecules and

Crystals,” vol. 1 and 2, Academic Press, New York.

[35]. Chocholousova J., Spirko V. Vladimir and Hobza P. (2004), “First local minimum of

the formic acid dimer exhibits simultaneously red-shifted O–HO and improper blue-shifted

C–HO hydrogen bonds,” Phys. Chem. Chem. Phys., vol. 6, pp. 37-41.

147

[36]. Chou J.Y., Lai S.Y., Pan S.L., Jow G.M., Chern J.W., and Guh J.H. (2003),

“Investigation of anticancer mechanism of thiadiazole-based compound in human nonsmall

cell lung cancer A549 cells,” Biochem. Pharmacol., vol. 66, no. 1, pp. 115-124.

[37]. Cieplak P., Kollman P. (1991), “On the use of electrostatic potential derived charges in

molecular mechanics force fields. The relative solvation free energy of cis- and trans-N-

methyl-acetamide,” J. Comp. Chem., vol. 12, pp. 1232-1236.

[38]. Clerici F., Pocar D., Guido M., Loche A., Perlini V. and Brufani M. (2001),

“Synthesis of 2-amino-5-sulfanyl-1,3,4- thiadiazole derivatives and evaluation of

theirantidepressant and anxiolytic activity,” J. Med. Chem., vol. 44, no. 6, pp. 931-936.

[39]. Cole J.M., Howard J.A.K., McIntyre G.J. (2001), “Influence of hydrogen bonding on

the second harmonic generation effect: neutron diffraction study of 4-nitro-4'-

methylbenzylidene aniline,” Acta Crystallogr B, vol. 57, pp. 410-414.

[40]. Colthup N.B.(1964), Daly L.H., Wiberely S.E., “Introduction to Infrared and Raman

Spectroscopy,” Academic press, New York.

[41]. Crasta V., Ravindrachary V., Lakshmi S., Pramod S.N., Shridar M.A., Shashidhara

P.J. (2005), “Growth, characterization and crystal structure analysis of 1-(4-chlorophenyl)-3-

(4-chlorophenyl)-2-propen-1-one,” J Cryst Growth, vol. 275, pp. e329-e335.

[42]. Deb B. M., Ghosh S. K. (1982), “Schrödinger fluid dynamics of many‐electron

systems in a time‐dependent density‐functional framework,” J. Chem. Phys., vol. 77, pp. 342.

[43]. Degen I.A., Newman G.A.(1995), “Raman spectra of inorganic ions,” Spectrochim.

Acta A, vol. 49, pp. 859-887.

[44]. Demirbas N., Karaoglu S.A., Demirbas A. and Sancak K. (2004), “Synthesis and

antimicrobial activities of some new 1-(5-phenylamino-[1,3,4]thiadiazol-2-yl) methyl-5-oxo-

[1,2, 4] triazole and 1-(4-phenyl-5-thioxo -[1,2,4] triazol-3-yl) methyl-5-oxo -[1,2,4]triazole

derivatives,” Eur. J. Med. Chem., vol. 39, no. 9, pp. 793-804.

[45]. Desai K. and Baxi A.J. (1992), “Studies on 2-azetidinone: Part VI Synthesis and

antimicrobial activity of 5-(2’,4’-dichlorophenoxymethyl)-2-(4"-aryl-3"-chloro-2"-

azetidinone-1"-yl)-1,3,4-thiadiazole,” Indian J. Pharm. Sci., vol. 54, no. 5, pp. 183-188.

[46]. Dhanaraj P.V., Rajesh N.P., Bhagavannarayana G. (2010), “Synthesis, crystal growth

and characterization of an organic NLO material: Bis(2-aminopyridinium) maleate,” Physica

B, vol. 405, pp. 3441-3445.

148

[47]. Dhanaraj P.V. , Rajesh N.P. , Vinitha G. , Bhagavannarayana G. (2011), “Crystal

structure and characterization of a novel organic optical crystal: 2-Aminopyridinium

trichloroacetate,” Materials Research Bulletin, vol. 46, pp. 726-731.

[48]. Dhar D.N. (1981), “The Chemistry of Chalcones and Related Compounds.” Wiley,

New York.

[49]. Dimitriev V.G., Gurzadyan G.G., Nikogosyan D.N. (1991), “Handbook of Nonlinear

Optical Crystals,” Springer, Berlin.

[50]. Dirac P. A. M. (1930), “Note on exchange phenomena in the Thomas-Fermi atom,”

Proc. Camb. Phil. Soc., vol. 26, no. 3, pp. 376-385.

[51]. Dollish F.R., Fateley W.G. and Bentley F.F. (1974), “Characteristic Raman

Frequencies of Organic Compounds,” Wiley, New York.

[52]. Dou S.X., Josse D., Zyss J. (1993), “Near-infrared pulsed optical parametric

oscillation in N-(4-nitrophenyl)-l-prolinol at the 1-ns time scale,” J. Opt. Soc. Am. B, vol. 10,

pp. 1708-1715.

[53]. Dunning T. H. (1989), “Gaussian basis sets for use in correlated molecular

calculations. I. The atoms boron through neon and hydrogen,” J. Chem. Phys., vol. 90, pp.

1007-1023.

[54]. Dyke G.F., Floyd A.J., Sainsbyrg M., Theobald R.S.(1981), “Organic Spectroscopy:

An Introduction,” Longman Inc., New York.

[55]. Echeverria C., Santibanez J.F., Donoso-Tauda O., Escobar C.A., Tagle R.R. (2009),

“Structural Antitumoral Activity Relationships of Synthetic Chalcones,” Int J Mol Sci, vol.

10, pp. 221-231.

[56]. Engle T., Reid P. (2006), “Physical Chemistry,” Dorling Kindersley India Pvt. Ltd.

New Delhi.

[57]. Esseffar M., Jalal R., Aurell M. J., Domingo L. R.(2014), “A DFT study of the domino

reactions between imidazole NHC, ketenimines and DMAD or MP acetylene derivatives

yielding spiro-pyrroles,” Computational and Theoretical Chemistry, vol. 1030, pp. 25-32.

[58]. Farghaly Thoraya A., Abdallah Magda A. and Aziz Mohamed R. Abdel (2012),

“Synthesis and Antimicrobial Activity of Some New 1,3,4-Thiadiazole Derivatives,”

Molecules, vol. 17, pp. 14625-14636.

[59]. Fichou D., Watanabe T., Takeda T., Miyata S., Goto Y., Nakayama M. (1988),

“Influence of the Ring-Substitution on the Second Harmonic Generation of Chalcone

Derivatives,” Jpn J Appl Phys, vol. 27, pp. L429-L430.

149

[60]. Fock V. Z. (1930), “Crossover between a displacive and an order-disorder phase

transition,” Phys. Rev. E, vol. 61, pp. 126-131.

[61]. Fogarasi G., Zhou X., Taylor P.W. and Pulay P. (1992), “The calculation of ab initio

molecular geometries: efficient optimization by natural internal coordinates and empirical

correction by offset forces,” J. Am. Chem. Soc., vol. 114, no. 21, pp. 8191-8201.

[62]. Foresman J.B., Frisch A. (1996), “Exploring chemistry with electronic chemical

structure methods,” 2nd edn. Gaussian Inc, Pittsburg.

[63]. Foster J.P., Weinhold F. (1980), “Natural hybrid orbitals,” J. Am. Chem. Soc., vol.

102, pp. 7211-7218.

[64]. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Cheeseman J.R., Robb M.A.,

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

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

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

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

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

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

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

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

V.G., Voth G.A., Salvador P., Dannerberg J.J., Dapprich S., Daniels A.D., Farkas J.,

Foresman B., Ortiz J.V. and Cioslowski J., Fox D.J. (2010), Gaussian 09; Revision B.01,

Gaussian, Inc., Wallingford CT.

[65]. Friesner R.A. , Dunietz B.D. (2001), “Large-Scale ab Initio Quantum Chemical

Calculations on Biological Systems,” Acc Chem. Res, vol.34, no. 5, pp. 351-358,.

[66]. Friesner R.A. (2005), “Ab initio quantum chemistry: Methodology and applications,”

PNAS, vol. 102, no. 19, pp. 6648–6653,.

[67]. Friesner R.A. , Annu V. G.(2005), “ab initio quantum chemical and mixed quantum

mechanics/molecular mechanics (qm/mm) methods for studying enzymatic catalysis,” Rev

Phys Chem., vol. 56, pp. 389-427.

[68]. Ganapayya B., Jayarama A., Sankolli R., Hathwar V.R., Dharmaprakash S.M. (2012),

“Synthesis, 9027124777growth, and characterization of a new NLO material 3-(2,3-

dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one,” J Mol Struct, vol. 1007, pp. 175-178.

150

[69]. Ganapayya B., Jayarama A., Dharmaprakash S.M. (2013), “Crystal Structure and

Optical Properties of a New Nonlinear Optical Chalcone Crystal,” Mol Cryst Liq Cryst, vol.

571, pp. 87-98.

[70]. Gao J., Luque F. J., Orozco M. (1993), “Induced Dipole Moment and Atomic Charges

Based on Average Electrostatic Potentials in Aqueous Solution,” J. Chem. Phys., vol. 98, pp.

2975-2982.

[71]. Geerlings P., Proft F.D. and Langenaeker W. (2003), “Conceptual Density Functional

Theory,” Chem. Rev., vol. 103, pp. 1793–1873.

[72]. Ghosh H., Deb B. M. (1982), “Dynamic polarizability of many-electron systems

within a time-dependent density-functional theory,” Chem. Phys., vol. 71, no. 2, pp. 295-306.

[73]. Glendering E.D., Reed A.E., Carpenter J.E., Weinhold F. (1998), NBO Version 3.1,

University of Wisconsin, Madison,.

[74]. Gianturco F. A., Paesani F., Laranjeira M. F., Vassilenko V., Cunha M. A. (1999),

“Intermolecular forces from density functional theory. III. A multiproperty analysis for

the Ar(1S)-CO(

1Σ) interaction,” J. Chem. Phys., vol. 110, pp. 7832-7845.

[75]. Golcuk K., Altun A., Kumru M. (2003), “Thermal studies and vibrational analyses

of m-methylaniline complexes of Zn(II), Cd(II) and Hg(II) bromides,” Spectrochim Acta Part

A, vol. 59, no. 8, pp. 1841-1847.

[76]. Goto Y., Hayashi A., Kimura Y., Nakayama M. (1991), “Second harmonic generation

and crystal growth of substituted thienyl chalcone,” J Cryst Growth, vol. 108, pp. 688-698.

[77]. Govindarajan M., Karabacak M., Suvitha A., Periandy S. (2012), “FT-IR, FT-Raman,

ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on

4-chloro-3-nitrotoluene,” Spectrochimica Acta Part A, vol. 89, pp. 137-148.

[78]. Guido C. A., Knecht S., Kongsted J., Mennucci B. (2013), “Benchmarking Time-

Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in

Gas-Phase and in Solution,” J. Chem. Theory Comput., vol. 9, pp. 2209-2220.

[79]. Guillory W.A.(1977), “Introduction to Molecular Structure and Spectroscopy,” Allyn

and Baccon Inc., Boston.

[80]. Gulluoglu M.T. and Yurdakul S. (2001), “Infrared spectroscopic studies of some

piperidine metal(II) clathrates: M(C5H11N)2Ni(CN)4·G (M = Co, Ni; G = m-xylene, p-

xylene or o-xylene; M = Ni; G = dioxane),” Vib. Spectrosc., vol. 25, no. 2, pp. 205-211.

[81]. Gunasekaran S., Varadhan S.R. and Manoharan K. (1993), “ Asian J. Phys., vol. 2, pp.

165-172.

151

[82]. Gunasekaran S., Natarajan R.K., Rathikha R. and Syamala D. (2005), “Vibrational

spectra and normal coordinate analysis of nalidixic acid,” Ind. J. Pure Appl. Phys., vol.43, pp.

503-508.

[83]. Gunsekaran S., Balaji R.A., Kumeresan S., Anand G. and Srinivasan S. (2008),

“Experimental and theoretical investigations of spectroscopic properties of N-acetyl-5-

methoxytryptamine,” Can. J. Anal. Sci. Spectrosc., vol.53, pp. 149-160.

[84]. Gunter P., Bosshard Ch, Sutter K., Arend H., Chapuis G., Twieg R.J., Dobrowolski D.

(1987), “2‐cyclooctylamino‐5‐nitropyridine, a new nonlinear optical crystal with

orthorhombic symmetry,” Appl. Phys. Lett., vol. 50, pp. 486-488.

[85]. Hartree D. R. (1928), “The Wave Mechanics of an Atom with a Non-Coulomb Central

Field. Part I. Theory and Methods,” Proc. Camb. Phil. Soc., vol. 24, pp. 89-110.

[86]. Harrison W.T.A., Yathirajan H.S., Anilkumar H.G., Sarojini B.K., Narayana B.

(2006), “1-(4-Fluorophenyl)-3-(4-methoxyphenyl)- prop-2-en-1-one,” Acta Crystallogr E,

vol. 62, pp. o3251-o3253.

[87]. Harrison W.T.A., Yathirajan H.S., Sarojini B.K., Narayana B., Vijaya Raj K.K.

(2006), “2-Bromo-1-chlorophenyl-3-(4-methoxyphenyl)prop-2-en-1-one,” Acta Crystallogr E,

vol. 62, pp. o1578-o1579.

[88]. Hehre W. J., Stewart R. F., Pople J. A. (1969), “Self‐Consistent Molecular‐Orbital

Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals,” J. Chem. Phys.,

vol. 51, pp. 2657-2664.

[89]. Hehre W. J., Ditchfield R., Pople J. A. (1972), “Self—Consistent Molecular Orbital

Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital

Studies of Organic Molecules,” J. Chem. Phys., vol. 56, pp. 2257-2261.

[90]. Heitler W., London F. (1927), “Wechselwirkung neutraler Atome und homoopolare

Bindung nach der Quantenmechanik,” Z. Phys., vol. 44, pp. 455-472.

[91]. Herzberg G.(1964), “Infrared and Raman Spectra of Polyatomic Molecules, Van

Nostrand,” New York.

[92]. Hohenberg P. and Kohn W. (1964), “Inhomogeneous Electron Gas,” Phys. Rev., vol.

136, pp. B864-B871.

[93]. Hoffmann R.(1963), “An Extended Huckel Theory. I. Hydrocarbons,” J. Chem. Phys.,

vol. 39, no. 6, pp. 1397-1412.

[94]. Hoffmann R.(1964), “Extended Huckel Theory. II. σ Orbitals in the Azines,” J. Chem.

Phys., vol. 40, no. 9, pp. 2745.

152

[95]. Huckel E.(1931), “Quantentheoretische Beiträge zum Benzolproblem,” Z. Phys., vol.

70, no. 3, pp. 204-286.

[96]. Ibrahim M., Alaam M.,, El-Haes H., Jalbout A. F., Leon A. D. (2006), “Analysis of

the structure and vibrational spectra of glucose and fructose,” ECLETICA Quimica, vol. 31,

no. 3, pp. 15-21.

[97]. Ibtisam (2011), “Synthesis, characterization and investigation of biological activity of

new heterocyclic compounds,” K. Jassim; K. J. Pharm . Sci., vol. 2, pp. 196-217.

[98]. Indira J., Prakash K.P., Sarojini B.K. (2002), “Growth, characterization and nonlinear

optical property of chalcone derivative,” J Cryst Growth, vol. 242, no. 1-2, pp. 209-214.

[99]. Ishankhodzhaeva M. M., Surazhskaya M. D., Mukhammedov A. E., and Kozmin P. A.

(2006), “Crystal and Molecular Structures of 2-Amino-5-(m-Nitrophenyl)-1, 3, 4-

Thiadiazole,” Crystallography Reports, vol. 51, no. 1, pp. 68-71.

[100]. James C., Raj A. Amal, Reghunathan R., Jayakumar V.S., Joe I.H. (2006), “Structural

conformation and vibrational spectroscopic studies of 2,6-bis(p-N,N-dimethyl

benzylidene)cyclohexanone using density functional theory,”J. Raman Spectrosc., vol. 37, no.

12, pp. 1381-1392.

[101]. James C., Pettit G.R., Nielsen O.F., Jayakumar V.S. and Joe. I. Hubert (2008),

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

combretastatin A-4 prodrug,” Spectrochimica Acta Part A, vol. 70, no. 5, pp. 1208–1216.

[102]. Jensen F.(2007), “Introduction to Computational Chemistry,” Second Edition, John

Wiley & Sons Ltd., Chichester, England.

[103]. Kiran A. J., Chandrasekharan K., Nooji S. R., Shashikala H.D., Umesh G.,

Balakrishna K. (2006), “χ(3)

measurements and optical limiting in dibenzylideneacetone and

its derivatives,” Chem Phys, vol. 324, no. 2-3, pp. 699-704.

[104]. Breitzer J. G., Dlott D. D., Iwaki L. K., Kirkpatrick S. M. and Rauchfuss T. B. (1999),

“Third-Order Nonlinear Optical Properties of Sulfur-Rich Compounds,” J. Phys. Chem. A,

vol. 103, no. 35, pp. 6930-6937.

[105]. Joshi B.D., Srivastava A., Honorato S.B., Tandon P., Pessoa O. D. L., Fechine P.B.A.,

Ayala A.P. (2013), “Study of molecular structure, vibrational, electronic and NMR spectra of

oncocalyxone A using DFT and quantum chemical calculations,” Spectrochimica Acta Part

A: Molecular and Biomolecular Spectroscopy, vol. 113, pp. 367–377.

153

[106]. Jyothi M.V., Rajendra P.Y., Venkatesh P., Suresh R.M. (2012), “Synthesis and

Antimicrobial Activity of Some Novel Chalcones of 3-Acetyl Pyridine and their Pyrimidine

Derivatives,” Chem Sci Trans., vol. 1, no. 3, pp. 716-722.

[107]. Kagawa K., Sagawa M., Kakuta A., Saji M., Nakayama H. (1994), “Single crystal

growth and characterization of a new organic nonlinear optical material: 8-(4'-acetylphenyl)-

1,4-dioxa-8-azaspiro[4.5]decane (APDA),” J. Cryst. Growth, vol. 139, no. 3-4, pp. 309-318.

[108]. Kamath L., Manjunatha K.B., Shettigar S., Umesh G., Narayana B., Samshuddin S.,

Sarojini B.K. (2014), “Investigation of third-order nonlinear and optical power limiting

properties of terphenyl derivatives,” Opt. Laser Technol., vol. 56, pp. 425-429.

[109]. Karabacak M., Cinar M., Kurt M., Poiyamozhi A., Sundaraganesan N. (2014), “The

spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO–

LUMO analysis of dansyl chloride,” Spectrochimica Acta Part A: Molecular and

Biomolecular Spectroscopy, vol. 117, pp. 234–244.

[110]. Karabacak M., Sinha L., Prasad O., Cinar Z., Cinar M.(2012), “The spectroscopic (FT-

Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and

hyperpolarizability, NBO and HOMO–LUMO analysis of monomeric and dimeric structures

of 4-chloro-3,5-dinitrobenzoic acid,” Spectrochim Acta A Mol Biomol Spectrosc., vol. 93, pp.

33-46.

[111]. Karakas A., Migalska-Zalas A., Kouari Y. El, Gozutok A., Karakaya M., Touhtouh S.

(2014), “Quantum chemical calculations and experimental studies of third-order nonlinear

optical properties of conjugated TTF–quinones,” Optical Materials, vol. 36, pp. 22-26.

[112]. Kitazawa M., Higuchi R., Takahsshi M. (1994), “Ultraviolet generation at 266 nm in a

novel organic nonlinear optical crystal: l‐pyrrolidone‐2‐carboxylic acid,” Appl. Phys. Lett.,

vol. 64, pp. 2477-2479.

[113]. Kleinman D. A. (1962), “ Nonlinear Dielectric Polarization in Optical Media, ” Phys.

Rev., vol. 126, no. 6, pp. 1977-1979.

[114]. Kociper B., Niehaus T. A. (2013), “Spatial Extension of Excitons in Triphenylene-

Based Polymers Given by Range-Separated Functionals,” J. Phys. Chem. C, vol. 117, no. 49,

pp. 26213-26221.

[115]. Kohn W., Sham L. J. (1965), “Self-Consistent Equations Including Exchange and

Correlation Effects,” Phys. Rev., vol. 140, no. 4A, pp. A1133.

154

[116]. Kolosov D., Adamovich V., Djurovich P., Thompson M.E., Adachi C. (2002), “1,8-

Naphthalimides in Phosphorescent Organic LEDs:  The Interplay between Dopant, Exciplex,

and Host Emission,”J Am Chem Soc, vol. 124, no. 33, pp. 9945-9954.

[117]. Kose E., Atac A., Karabacak M., Nagabalasubramanian P.B., Asiri A.M., Periandy S.

(2013), “FT-IR and FT-Raman, NMR and UV spectroscopic investigation and hybrid

computational (HF and DFT) analysis on the molecular structure of mesitylene,”

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 116, pp. 622–

634.

[118]. Krishnan R.S.(1989) 1928, “Source Book on Raman Effect,” Publication and

Information Directorate CSIR, New Delhi, 1.

[119]. Krishnan R.S. (1992) 1958, “Source Book on Raman Effect,” Publication and

Information Directorate CSIR, New Delhi, 2.

[120]. Krishnan R.S. (1994) 1971, “Source Book on Raman Effect,” Publication and

Information Directorate CSIR, New Delhi, 3.

[121]. Krishnan R., Binkley J. S., Seeger R., Pople J.A. (1980), “Self‐consistent molecular

orbital methods. XX. A basis set for correlated wave functions,” J. Chem. Phys., vol. 72, pp.

650-654.

[122]. Krishnakumar V., Barathi D., Mathammal R. (2012), “Molecular structure, vibrational

spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-

tetrachloro-1-nitrobenzene based on density functional calculations,” Spectrochimica Acta

Part A: Molecular and Biomolecular Spectroscopy, vol. 86, pp. 196-204.

[123]. Kumar A., Pathak S., Tandon P. (2015), “Molecular Structure, Vibrational Spectra and

Nonlinear Behavior of L-Lysine Monohydrochloride Dihydrate Crystal,” JUET Res J Sci

Techno, vol. 2, pp. 169.

[124]. Lee C.T., Yang W.T. and Parr R.G. (1988), “Development of the Colle-Salvetti

correlation-energy formula into a functional of the electron density,” Phys. Rev. B, vol. 37, no.

2, pp. 785-789.

[125]. Leach A. R.(2001), “Molecular Modelling Pinciples and Applications,” Second

Edition, Prentice Hall.

[126]. Ledoux I., Badan J., Zyss J., Migus A., Hulin D., Etchepare J., Grillon G., Antonetti

A. (1987), “Generation of high-peak-power tunable infrared femtosecond pulses in an organic

crystal: application to time resolution of weak infrared signals,” J. Opt. Soc. Am. B, vol. 4, no.

6, pp. 987-997.

155

[127]. Levine I. N. (2008), “Quantum Chemistry,” Fifth Edition, Prentice Hall of India Pvt.

Ltd..

[128]. Lewis G.N. (1916), “The Atom and the Molecule,” J. Am. Chem. Soc., vol. 38, no. 4,

pp. 762-785.

[129]. Li Y., Dandu N., Liu R., Kilina S., Sun W. (2014) “Synthesis and photophysics of

reverse saturable absorbing heteroleptic iridium(III) complexes bearing 2-(7-R-fluoren-2′-

yl)pyridine ligands,” Dalton Trans., vol. 43, no. 4, pp. 1724-1735.

[130]. Liu J.N., Rang C.Z., Fang Y.S., Zhejiang J. (2005), “Study on the prediction of visible

absorption maxima of azobenzene compounds,” Univ Sci B, vol. 6, no. 6, pp. 584-589.

[131]. Liu L., Gao H. (2012), “Molecular structure and vibrational spectra of ibuprofen using

density function theory calculations,” Spectrochimica Acta Part A: Molecular and

Biomolecular Spectroscopy, vol. 89, pp. 201-209.

[132]. Lopes S., Reva I., Fausto R.(2015), “Infrared spectra and UV-induced photochemistry

of methyl aziridine-2-carboxylate isolated in argon and xenon matrices,” Vibrational

Spectroscopy, vol. 81, pp. 68-82.

[133]. Marder S.R., Torruellas W.E., Desce M.B., Ricci V., Stegeman G.I., Gilmour S.,

Bredas J.L., Li J., Bublitz G.U. (1997), “Large Molecular Third-Order Optical Nonlinearities

in Polarized Carotenoids,” Science, vol. 276, no. 5316, pp. 1233-1236.

[134]. Martin. J. M.L and Alsenoy C. Van (1995), “Gar2ped,” University of Antwerp.

[135]. McQuarrie D. A. (2003), “Quantum Chemistry,” Viva Student Edition.

[136]. Meislich E.K., Meislich H. and Sharefkin J. (1993), “3000 Solved Problems in

Organic Chemistry,” vol. 2, McGraw-Hill, New York.

[137]. Mishra Geeta, Singh Arvind K. and Jyoti K. (2011), “Review article on 1, 3, 4-

Thiadiazole derivatives and its Pharmacological activities.,” International Journal of Chem

Tech Research, vol. 3, no. 3, pp. 1380-1393.

[138]. Munoz C.C., Nino A., Sement M.L., Leal J.M., Ibeas S. (2000), “Modeling of

Protonation Processes in Acetohydroxamic Acid,” J Org Chem, vol. 65, no. 3, pp. 405-410.

[139]. Muthu S., Renuga S. (2014), “Molecular orbital studies (hardness, chemical potential,

electronegativity and electrophilicity), vibrational spectroscopic investigation and normal

coordinate analysis of 5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol,”

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 118, pp. 683–

694.

156

[140]. Muthu S., Ramachandran G. (2014), “Spectroscopic studies (FTIR, FT-Raman and

UV–Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability,

HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine

molecule by ab initio HF and density functional methods,” Spectrochimica Acta Part A:

Molecular and Biomolecular Spectroscopy, vol. 121, pp. 394–403.

[141]. Murphy R. B., Philipp D. M., Friesner R. A.(2000), “A mixed quantum

mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in

protein environments,” Journal of Computational Chemistry, Vol. 21, no. 16, pp. 1442–1457.

[142]. Nakamoto K. (1977), “Infrared and Raman Spectra of Inorganic and Coordination

Compounds,” Fifth Edition, Part A, John Wiley & Sons Inc., New York.

[143]. Nakamoto K. (1977), “Infrared and Raman Spectra of Inorganic and Coordination

Compounds,” 5th Edition, Part B, John Wiley & Sons Inc., New York.

[144]. Nair D.M., Sinha A.P.B., Venkatramanan K.(1971), “Laser Raman Spectroscopy of

Organic Compounds,” Curr. Sci., vol. 40, no. 9, pp. 239-240.

[145]. Natarajan L.V., Sutherland R.L., Tondiglia V.P., Bunning T.J., Adams W.W. (1996),

“Electro-Optical Switching Characteristics of Volume Holograms In Polymer Dispersed

Liquid Crystals,” J. Nonlinear Opt. Phys. Mater, vol. 5, no. 1, pp. 89-98.

[146]. Neugebauer H., Kvarnstrom C., Brabec C., Sariciftci N.S., Kiebooms R., Wudl F. and

Luzzati S. (1999), “Infrared spectroelectrochemical investigations on the doping of soluble

poly(isothianaphthene methine) (PIM),” J. Chem. Phys., vol. 110, no. 12, pp. 12108-12115.

[147]. Neumann R., Handy N. C. (1997), “Higher-order gradient corrections for exchange-

correlation functionals,” Chem. Phys. Lett., vol. 266, pp. 16-22.

[148]. Nicolet T. (2001), “Introduction to Fourier Transform Infrared Spectrometry,” Thermo

Nicolet Corporation.

[149]. Padmanabhan J., Parthasarathi R., Subramaniaan V. and Chattaraj P.K. (2007),

“Electrophilicity-Based Charge Transfer Descriptor,” J. Phys. Chem. A, vol. 111, no. 7, pp.

1358–1361.

[150]. Pandi P., Peramaiyan G., Kumar R. Mohan, Bhagavannarayana G., Jayavel R. (2013),

“Studies of structural, third order nonlinear optical and laser damage threshold properties of

diethylammonium p-hydroxybenzoate single crystal,” Appl. Phys. A, vol. 112, no. 3, pp. 711-

717.

157

[151]. Pathak Sapna, Kumar Anuj and Tandon Poonam (2010), “Molecular structure and

vibrational spectroscopic investigation of 4-chloro-4’dimethylamino-benzylidene aniline

using density functional theory,” J. Mol. Struct, vol. 98, no. (1-3), pp. 1-9.

[152]. Patil B.C., Mahajan S.K., Suvarna A.K. (2009), “Chalcone: A Versatile Molecule,”

Pharm Sci Res J, vol. 1, no 3, pp. 11-22.

[153]. Parr R.G. and Yang W. (1989), “Density Functional Theory of Atoms and Molecules,”

Oxford University Press, New York.

[154]. Parr R.G., Szentpaly L.V. and Liu S. (1999), “Electrophilicity Index,” J. Am. Chem.

Soc., vol. 121, no. 9, pp. 1922–1924.

[155]. Pearson R.G. (1989), “Absolute electronegativity and hardness: applications to organic

chemistry,” J. Org. Chem., vol. 54, no. 6, pp. 1423–1430.

[156]. Perdew J. P., Zunger A. (1981), “Self-interaction correction to density-functional

approximations for many-electron systems,” Phys. Rev. B, vol. 23, no. 10, pp. 5048-5079.

[157]. Perdew J. P., Wang Y. (1992), “Accurate and simple analytic representation of the

electron-gas correlation energy,” Phys. rev. B, vol. 45, no. 23, pp. 13244-13249.

[158]. Perdew J. P., Burke K., Ernzerhof M. (1996), “Generalized Gradient Approximation

Made Simple,” Phys. Rev. Lett., vol. 77, no. 18, pp. 3865-3868.

[159]. Perdew J. P., Burke K., Wang Y. (1992), “Generalized gradient approximation for the

exchange-correlation hole of a many-electron system,” Phys. rev. B, vol. 54, no. 23, pp.

16533-16539.

[160]. Perdew J. P., Kurth S., Zupan A. and Blaha P. (1999), “Accurate Density Functional

with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation,”

Phys. Rev. Lett., vol. 82, no. 12, pp. 2544-2547.

[161]. Perdew J. P. (1986), “Density-functional approximation for the correlation energy of

the inhomogeneous electron gas,” Phys. Rev. B, vol. 33, no. 12, pp. 8822-8824.

[162]. Perdew J. P. ( 1991), “Electronic Structure of Solids '91,” Ed. by Ziesche P. and

Eschrig H., Akademic Verlag, Berlin, pp. 11-20.

[163]. Perdew J. P., Chevary J. A., Vosko S. H., Jackson K. A., Pederson M. R., Singh D. J.,

Fiolhais C.( 1992), “Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized

Gradient Approximation for Exchange and Correlation,” Phys. Rev. B, vol. 46, pp. 6671-6687.

[164]. Periyasamy B.K., Jebas R.S., Thailampillai B. (2007), “Development of NLO tunable

band gap organic devices for optoelectronic applications,” Mater. Lett., vol. 61, no. 7, pp.

1489-1491.

158

[165]. Periyasamy B.K., Jebas R.S., Thailampillai B. (2007), “Development of NLO tunable

band gap organic devices for optoelectronic applications,” Mater. Lett., vol. 61, no. 21, pp.

4246-4249.

[166]. Peukert V.( 1978), “A new approximation method for electron systems,” J. Phys.

Chem. C: Solid State Phys., vol. 11, no. 24, pp. 4945-4956.

[167]. Pegu D., Singh N.B. (2013), “Quantum Chemical Calculations of Molecular Structure,

Electronic, Thermodynamic and Non-linear optical properties of 2-amino-3-nitro-6-methyl

pyridine.,” International Journal of Advanced Research, vol. 1, pp. 531-538.

[168]. Petrosyan A.M. (2010), J. Cryst. Phys. Chem. 1, 33–56.

[169]. Politzer P., Daiker K.C. (1981), “The force concept in chemistry,” Van Nostrand

Reinhold Co.

[170]. Politzer P. and Truhlar D.G. (Eds.) (1981) “Chemical Applications of Atomic and

Molecular Electrostatic Potentials”, Plenum Press, New York.

[171]. Politzer P., Laurence P.R., Jayasuriya K. (1985), “Molecular electrostatic potentials:

an effective tool for the elucidation of biochemical phenomena,” Env.Health perspect, vol. 61,

pp. 191-202.

[172]. Prabhu A.N., Jayarama A., Subrahmanya B.K., Upadhyaya V. (2013), “Growth,

characterization and structural investigation of a novel nonlinear optical crystal,” J Mol Struct,

vol. 1031, pp. 79-84.

[173]. Prasad P.N., Williams D. (1991), “Introduction to Nonlinear Optical Effects in

Organic Molecules and Polymers,” WILEY, New York,.

[174]. Premkumar S., Jawahar A., Mathavan T., Dhas M. K., Sathe V.G., Benial A. M. F.

(2014), “DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl

(Boc) -amino)-5-bromopyridine,” Spectrochimica Acta Part A: Molecular and Biomolecular

Spectroscopy, vol. 129, pp. 74–83.

[175]. Pulay P., Fogarasi G., Pang F. and Boggs J.E. (1979), “Systematic ab initio gradient

calculation of molecular geometries, force constants, and dipole moment derivatives,” J. Am.

Chem. Soc., vol. 101, no. 10, pp. 2550-2560.

[176]. Raghavendra S., Chidankumar C. S., Jayarama A., Dharmaprakash S. M. (2015), “1-

[4-(methylsulfanyl) phenyl]-3-(4-nitropshenyl) prop-2-en-1-one: A reverse saturable

absorption based optical limiter,” Materials Chemistry and Physics, vol. 149-150, pp. 487-

494.

159

[177]. Rajalakshmi M., Indirajith R., Palanichamy M., Gopalakrishnan R. (2011), “Synthesis,

growth, thermal, optical and mechanical properties of 2-Aminopyridinium 4-methylbenzoate

Dihydrate,” Spectrochim. Acta Part A, vol. 84, pp. 43-50.

[178]. Rajasekaran R., Rajendiran K.V., R. Kumar Mohan, Jayavel R., Dhanasekaran R.,

Ramasamy P. (2003), “Investigation on the nucleation kinetics of zinc thiourea chloride

(ZTC) single crystals,” Mater. Chem. Phys., vol. 82, no. 2, pp. 273-280.

[179]. Reed A.E., Curtiss L.A. and Weinhold F. (1988), “Intermolecular interactions from a

natural bond orbital, donor-acceptor viewpoint,” Chem. Rev., vol. 88, no. 6, pp. 899-926.

[180]. Ross S.D.(1972), “Inorganic Infrared and Raman spectra,” Mc Graw-Hill, London.

[181]. Runge E., Gross E. K. U. (1984), “Density-Functional Theory for Time-Dependent

Systems,” Phys. Rev. Lett., vol. 52, no. 12, pp. 997-1000.

[182]. Sathyanarayana D.N.(2004), “Vibrational Spectroscopy Theory and Application,” New

Age International publishers, New Delhi.

[183]. Samoc M., Samoc A., Davies B.L., Humphery M.G., Wong M.S. (2003), “Third-order

optical nonlinearities of oligomers, dendrimers and polymers derived from solution Z-scan

studies,” Opt. Mater., vol. 21, no. 1-3, pp. 485-488.

[184]. Sandstrom J. (1968), “Recent Advances in the Chemistry of 1,3,4-Thiadiazoles,” Adv.

Heterocycl. Chem., vol. 9, pp. 165-209.

[185]. Schmid E.D., Moschallski M. and Peticolas W.L. (1986), “Solvent effects on the

absorption and Raman spectra of aromatic nitrocompounds. Part 1. Calculation of

preresonance Raman intensities,” J. Phys. Chem., vol. 90, no. 11, pp. 2340-2346.

[186]. Singh A. k., Parthsarthy R., jyoti K. and Mishra G. (2011), “Synthesis,

characterization and antibacterial activity of 1, 3, 4-thiadiazole derivatives,” IJSID, vol. 1, no.

3, pp. 353-361.

[187]. Schmider H.L., Becke A.D. (1998), “Optimized density functionals from the extended

G2 test set,”J. Chem. Phys., vol. 108, no. 23, pp. 9624-9631.

[188]. Schrödinger E. (1926), “Quantizierung als Eigenwertproblem (Erste

Mitteilung)(Quantization as a Problem of Proper Values. Part I.),”Ann. Phys., vol. 79, pp.

361-376.

[189]. Scrocco E., Tomasi J. (1978), “Electronic Molecular Structure, Reactivity and

Intermolecular Forces: An Euristic Interpretation by Means of Electrostatic Molecular

Potentials,” Adv. Quantum Chem., vol. 11, pp. 115-193.

160

[190]. Sebastian S., Sundaraganesan N., Karthikeiyan B., Srinivasan V. (2011), “Quantum

mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13

C, 1H and UV), first

order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl,”

Spectrochim Acta A, vol. 78, no. 2, pp. 590-600.

[191]. Seminario M., Politzer P. (1995), “Modern Density Functional Theory a Tool for

Chemistry,” vol. 2, Elsevier Publications, New York.

[192]. Servos J.W. (1990), “Physical Chemistry from Ostwald to Pauling,” Princeton

University Press, New Jersey.

[193]. Silva P.S.P., Ouazzani H.E., Pranaitis M., Silva M.R., Arranja C.T., Sobral A.J.F.,

Sahraoui B., Paixao J.A. (2014), “Experimental and theoretical studies of the second- and

third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide

monohydrate,” Chemical Physics , vol. 428, pp. 67-74 .

[194]. Sinha L., Prasad O., Narayan V., Shukla S. R.(2011), “Raman, FT-IR spectroscopic

analysis and first-order hyperpolarisability of 3-benzoyl-5-chlorouracil by first principles,”

Molecular Simulation, vol. 37, no. 2, pp. 153-163.

[195]. Slater J. C.(1929), “The Theory of Complex Spectra,” Phys. Rev., vol. 34, no. 10, pp.

1293-1322.

[196]. Slater J. C.(1930), “Cohesion in Monovalent Metals,” Phys. Rev., vol. 35, no. 5, pp.

509-529.

[197]. Slater J. C. (1930), “Atomic Shielding Constants,” Phys. Rev., vol. 36, no. 1, pp. 57-

64.

[198]. Smith B. (1999), “Infrared Spectral Interpretation. A Systematic Approach,” CRC

Press, Washington, DC.

[199]. Sobczyk L., Grabowski S.J., Krygowski T.M. (2005), “Interrelation between H-Bond

and Pi-Electron Delocalization,” Chem Rev, vol. 105, no. , pp. 3513-3560.

[200]. Solomon R. V., Jagadeesan R., Vedha S. A., Venuvanalingam P. ( 2014), “A

DFT/TDDFT modelling of bithiophene azo chromophores for optoelectronic applications,”

Dyes Pigments, vol. 100, pp. 261-268.

[201]. Srivastava A., Tandon P., Jain S., Asthana B.P. (2011), “Antagonistic properties of a

natural product – Bicuculline with the gamma-aminobutyric acid receptor: Studied through

electrostatic potential mapping, electronic and vibrational spectra using ab initio and density

functional theory,” Spectochim Acta A, vol. 84, no. 1, pp. 144-155.

161

[202]. Srinivasan P., Kanagasekaran T., Gopalakrishnan R., Bhagavannarayana G.,

Ramasamy P. (2006), “Studies on the Growth and Characterization of l-Asparaginium Picrate

(LASP) A Novel Nonlinear Optical Crystal,” Cryst. Growth Des., vol. 6, no. 7, pp. 1663-

1670.

[203]. Stegeman G., Kuzyk M. G., Papazoglou D. G. and Tzortzakis S. (2011), “Off-

resonance and non-resonant dispersion of Kerr nonlinearity for symmetric molecules,” Opt.

Express, vol. 19, no. 23, pp. 22486–22495.

[204]. Subhashini A., Kumarvel R., Leela S., Evans H.S., Sastikumar D., Ramamurthi K.

(2011), “Synthesis, growth and characterization of 4-bromo-4′chloro benzylidene aniline-A

third order non linear optical material,” Spectrochim Acta A, vol. 78, no. 3, pp. 935-941.

[205]. Sutherland R.L. (2003), “Handbook of Nonlinear Optics,” 2nd ed., Marcel Dekker,

Inc., New York,.

[206]. Tam W., Guerin B., Calabrese J.C., Stevenson S.H. (1989), “3-Methyl-4-methoxy-4′-

nitrostilbene (MMONS): Crystal structure of a highly efficient material for second-harmonic

generation,” Chem. Phys. Lett., vol. 154, no. 2, pp. 93-96.

[207]. Tarazkar M., Romanov D. A. and Levis R.J. (2015), “Theoretical study of second-

order hyperpolarizability for nitrogen radical cation,” J. Phys. B: At. Mol. Opt. Phys., vol. 48,

no. 9, pp. 094019 (10pp).

[208]. Thiel W. (2005), “Semi Emperical quantum chemical methods in computational

chemistry,” Elsevier, chapter 21, pp. 559-580.

[209]. Tschinke V., Zieglar T.( 1989), “On the shape of spherically averaged Fermi-hole

correlation functions in density functional theory. 1. Atomic systems,” Can. J. Chem., vol. 67,

no. 3, pp. 460-472.

[210]. Turrell G.(1972), “Infrared and Raman Spectra of Crystals,” Academic press, London.

[211]. Tutt L.W., Boggess T.F. (1993), “A review of optical limiting mechanisms and

devices using organics, fullerenes, semiconductors and other materials,” Prog. Quant. Electr.,

vol. 17, no. 4, pp. 299-338.

[212]. Uchida T., Kozawa K., Sakai T., Aoki M., Yoguchi H., Abduryim A., Watanabe Y.

(1998), “Novel Organic SHG Materials,” Mol Cryst Liq Cryst, vol. 315, no. 1, pp. 135-140.

[213]. Vedal D., Ellestad O. and Klaboe P. (1976), “The vibrational spectra of piperidine and

morpholine and their N-deuterated analogs,” Spectrochim. Acta A, vol. 32, no. 4, pp. 877-890.

162

[214]. Vijayakumar P., Babu G. A., Ramasamy P. (2012), “Synthesis, crystal growth and

characterization of nonlinear optical organic crystal: p-Toluidinium p-toluenesulphonate,”

Materials Research Bulletin, vol. 47, no. 4, pp. 957–962.

[215]. Vosko S. J., Wilk L., Nusair M. (1980), “Accurate spin-dependent electron liquid

correlation energies for local spin density calculations: a critical analysis,” Can. J. Phys., vol.

58, no. 8, pp. 1200-1211.

[216]. Weizsacker C. F. V. (1935), “Zur Theorie der Kernmassen,” v. Z. Physik, vol. 96, no.

7, pp. 431-458.

[217]. Vogel A.I., Furniss B.S., Hannaford A.J., Smith P.W.G., Tatchell A.R. (eds) (1999),

“Vogel’s textbook of practical organic chemistry,” 5th

edn. Longman Group, London.

[218]. Weinhold F. and Landis C.R. (2001), “Natural bond orbitals and extensions of

localized bonding concepts,” Chem. Educ. Res. Pract. Eur., vol. 2, pp. 91–104.

[219]. Weinhold F. and Landis C.R. (2005), “Valency and bonding: A Natural Bond Orbital

Donor- Acceptor Perspective”, Cambridge University Press, UK.

[220]. Whitaker C.M., Patterson E.V., Kott K.L., McMahon R.J. (1996), “Nitrogen and

Oxygen Donors in Nonlinear Optical Materials: Effects of Alkyl vs Phenyl Substitution on the

Molecular Hyperpolarizability,” J. Am. Chem. Soc., vol. 118, no. 41, pp. 9966-9973.

[221]. Song L.M.W. K., Marcon N. E.( 2003), “Fluorescence and Raman spectroscopy,”

Gastrointest Endosc Clin N Am., vol. 13, no. 2, pp. 279-296.

[222]. Woodward L.A.(1972), “Introduction to the Theory of Molecular Vibration and

Vibrational Spectroscopy,” Oxford University Press, London.

[223]. Wu D., Zhao B., Zhou Z. (2004), “An ab initio study on the polarizabilities of 1,5-

diphenylpenta-2,4-dien-1-ones,” J Mol Struct, vol. 682, no.1-3, pp. 83-88.

[224]. Yadav B.S., Ali I., Kumar P., Yadav P. (2007), “FTIR and laser Raman spectra of 2-

hydroxy-5 - methyl-3-nitro pyridine,” Ind J Pure Appl Phys, vol. 45, no. 12, pp. 979-983.

[225]. Yadav H.L., Gupta P., Pawar P.S., Singour P.K., Patil U.K. (2011), “Synthesis and

biological evaluation of antiinflammatory activity of 1,3-diphenyl propenone derivatives,”

Med Chem Res, vol. 20, no. 4, pp. 461-465.

[226]. Yadav Mahesh Pal singh and Kumar Anuj “Quantum Chemical Computation by DFT

Application of NLO Molecule 2-Aminopyridinium p-Toluenesulfonate”, Pramana,

Communicated.

163

[227]. Yadav M.P.S., Kumar A. (2014), “Molecular Structure and Vibrational Analysis of 2-

Amino- 5-(m-Nitrophenyl)-1,3,4-Thiadiazole by DFT Calculations,” International Journal of

Materials and Chemistry, vol. 4, no. 3, pp. 51-64.

[228]. Yamamori A., Adachi C., Koyama T., Taniguchi Y. (1999), “Electroluminescence of

organic light emitting diodes with a thick hole transport layer composed of a triphenylamine

based polymer doped with an antimonium compound,” J Appl Phys, vol. 86, no. 8, pp. 4369-

4376.

[229]. Yildirim G., Zalaoglu Y., Kirilmis C., Koca M., Terzioglu C. (2011), Spectrochimica

Acta Part A: Molecular and Biomolecular Spectroscopy vol.81, 104-110.

[230]. Yoshida H., Takeda K., Okamura J., Ehara A. and Matsurra H. (2002), “A New

Approach to Vibrational Analysis of Large Molecules by Density Functional Theory:

Wavenumber-Linear Scaling Method,” J. Phys. Chem. A, vol. 106, no. 14, pp. 3580-3586.

[231]. Young D.C.(2001), “Computational Chemistry: A Practical Guide for Applying

Techniques to Real-World Problems,” John Wiley & Sons, Inc., New York.

[232]. Yuksektepe C., Calıskan N., Yılmaz I. and Cukurovali A. (2006), “2-{[4-(3-Mesityl-3-

methylcyclobutyl) thiazol-2-yl] hydrazono}-1,2-diphenylethanol ethanol solvate,” Acta

Crystallogr. E, vol. 62, no. 7, pp. 2762-2764.

[233]. Zangwill A., Soven P. (1980), “Density-functional approach to local-field effects in

finite systems: Photoabsorption in the rare gases,” Phys. Rev. A, vol. 21, no. 5, pp. 1561-1572.

[234]. Zhang X.W., Zhao D.H., Quan Y.C., Sun L.P., Yin X.M., Guan L.P. (2010),

“Synthesis and evaluation of antiinflammatory activity of substituted chalcone derivatives,”

Med Chem Res, vol. 19, no. 4, pp. 403-412.

[235]. Zhao B., Wu Y., Zhou Z.H., Lu W.Q., Chen C.Y. (2000), “Theoretical study on the

organic molecular second-order hyperpolarizability,” Appl Phys B, vol. 70, no. 4, pp. 601-605.

[236]. Zhao B., Lu W.Q., Zhou Z.H., Wu Y. (2000), “The important role of the bromo group

in improvingthe properties of organic nonlinear optical materials,” J Mater Chem, vol. 10, pp.

1513-1517.

[237]. Zugang L., Nazare H. (2000), “White organic light-emitting diodes emitting from both

hole and electron transport layers,” Synth Met, vol. 111, pp. 47-51.

[238]. Zyss J., Nicoud J. F., Coquillay M. (1984), “Chirality and hydrogen bonding in

molecular crystals for phase‐matched second‐harmonic

generation: N‐(4‐nitrophenyl)‐(L)‐prolinol (NPP),” J. Chem. Phys., vol. 81, no. 9, pp. 4160-

4167.