calculation of dihedral angle using different basises
DESCRIPTION
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. - PowerPoint PPT PresentationTRANSCRIPT
Calculation of Dihedral Angle Using different Basises
Dihedral angle
• The angle created by two intersecting planes
Importance of dihedral angle Conformation
Molecule of InterestC14H20N2
1. Change in dihedral angle
Minimal basis HF
139.95
6-21 G HF
120.60
6-31G* HF
116.34
6-31G** HF116.11
6-31+G* HF
118.50
Comparison
Basis set
Dihedral angle
139.95116.11
Minimal basis HF 6-31G**
Minimal basis 6-31G**
HOMO
LUMO
Minimal basis 6-31G**
Density distribution on HOMO and LUMO
HOMO
LUMO
2.HOMO LUMO ENERGY GAP
Dihedral Angle
Energy Gap (eV)
Conclusions
1. Dihedral angle became defined with better basis sets.
2. Change in dihedral angle effects the HOMO - LUMO gap of the molecule.
Reference1.http://www.structuralbioinformatics.com/chapter7.shtml
2.http://www.cartage.org.lb/en/themes/Sciences/Chemistry/Org anicchemistry/Common/Common.htm.
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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.