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Calculation of Dihedral Angle Using different Basises

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Title: Calculation of Dihedral Angle Using different basises Author: NSM Last modified by: Pathum Created Date: 5/3/2009 4:30:18 PM Document presentation format – PowerPoint PPT presentation

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Title: Calculation of Dihedral Angle Using different Basises


1
Calculation of Dihedral Angle Using 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
  • 6-31G 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/chapter
    7.shtml
  • 2.http//www.cartage.org.lb/en/themes/Sciences/Ch
    emistry/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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