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Calculation of Dihedral Angle Using different Basises PowerPoint Presentation
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Calculation of Dihedral Angle Using different Basises

Calculation of Dihedral Angle Using different Basises

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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.