Wide-angle radiation pattern calculation of paraboloidal ...
Calculation of Dihedral Angle Using different Basises
description
Transcript of Calculation of Dihedral Angle Using different Basises
![Page 1: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/1.jpg)
Calculation of Dihedral Angle Using different Basises
![Page 2: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/2.jpg)
Dihedral angle
• The angle created by two intersecting planes
![Page 3: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/3.jpg)
Importance of dihedral angle Conformation
![Page 4: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/4.jpg)
Molecule of InterestC14H20N2
![Page 5: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/5.jpg)
1. Change in dihedral angle
Minimal basis HF
139.95
![Page 6: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/6.jpg)
6-21 G HF
120.60
![Page 7: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/7.jpg)
6-31G* HF
116.34
![Page 8: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/8.jpg)
6-31G** HF116.11
![Page 9: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/9.jpg)
6-31+G* HF
118.50
![Page 10: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/10.jpg)
Comparison
Basis set
Dihedral angle
![Page 11: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/11.jpg)
139.95116.11
Minimal basis HF 6-31G**
![Page 12: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/12.jpg)
Minimal basis 6-31G**
HOMO
LUMO
![Page 13: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/13.jpg)
Minimal basis 6-31G**
Density distribution on HOMO and LUMO
HOMO
LUMO
![Page 14: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/14.jpg)
2.HOMO LUMO ENERGY GAP
Dihedral Angle
Energy Gap (eV)
![Page 15: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/15.jpg)
Conclusions
1. Dihedral angle became defined with better basis sets.
2. Change in dihedral angle effects the HOMO - LUMO gap of the molecule.
![Page 16: Calculation of Dihedral Angle Using different Basises](https://reader035.fdocuments.us/reader035/viewer/2022081504/56814c5b550346895db97abd/html5/thumbnails/16.jpg)
Reference1.http://www.structuralbioinformatics.com/chapter7.shtml
2.http://www.cartage.org.lb/en/themes/Sciences/Chemistry/Org anicchemistry/Common/Common.htm.
3. Organic Chemistry, William H. Brown, Christopher S., Foote 3. Organic Chemistry, William H. Brown, Christopher S., Foote Brent L. IversonBrent L. Iverson
4. A brief guide to Molecular Mechanics and Quantum Chemical 4. A brief guide to Molecular Mechanics and Quantum Chemical calculations , warren J. Hehre, Jianguo Yu, Philip E. calculations , warren J. Hehre, Jianguo Yu, Philip E.
Klunzinger, Liang Lou.Klunzinger, Liang Lou.