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Calculation of Dihedral Angle Using different Basises

Calculation of Dihedral Angle Using different Basises. Dihedral angle. The angle created by two intersecting planes. Importance of dihedral angle. Conformation. Molecule of Interest. C 14 H 20 N 2. 1. Change in dihedral angle. Minimal basis HF. 139.95. 6-21 G HF.

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Calculation of Dihedral Angle Using different Basises

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  1. Calculation of Dihedral AngleUsing different Basises

  2. Dihedral angle • The angle created by two intersecting planes

  3. Importance of dihedral angle Conformation

  4. Molecule of Interest C14H20N2

  5. 1. Change in dihedral angle Minimal basis HF 139.95

  6. 6-21 G HF 120.60

  7. 6-31G* HF 116.34

  8. 6-31G** HF 116.11

  9. 6-31+G* HF 118.50

  10. Comparison Dihedral angle Basis set

  11. 116.11 139.95 Minimal basis HF 6-31G**

  12. HOMO LUMO Minimal basis 6-31G**

  13. Density distribution on HOMO and LUMO HOMO LUMO Minimal basis 6-31G**

  14. 2.HOMO LUMO ENERGY GAP Energy Gap (eV) Dihedral Angle

  15. Conclusions 1. Dihedral angle became defined with better basis sets. 2. Change in dihedral angle effects the HOMO - LUMO gap of the molecule.

  16. Reference 1.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 Brent L. Iverson 4. A brief guide to Molecular Mechanics and Quantum Chemical calculations , warren J. Hehre, Jianguo Yu, Philip E. Klunzinger, Liang Lou.

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