Ab Initio Study of Flavonoids
Please always quote using this URN: urn:nbn:de:0297-zib-4110
- Flavone and the flavylium ion have been studied at Hartree-Fock, M{\o}ller-Plesset and B3LYP hybrid density functional level to determine the structures and barriers to internal rotation. Both molecules have a high perpendicular barrier about the single bond connecting the phenyl ring with the benzopyrone and benzopyrylium ring, respectively. In contrast to biphenyl both molecules have low coplanar barriers. B3LYP overestimates the perpendicular barrier heights compared to other methods. The dependence of the population and orbital energies on the torsion has been investigated and the structures of both flavonoids have been estimated by means of a reaction field model.
Author: | Michael Meyer |
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Document Type: | ZIB-Report |
Tag: | conformation; flavonol; reaction field; structure |
CCS-Classification: | J. Computer Applications / J.2 PHYSICAL SCIENCES AND ENGINEERING |
PACS-Classification: | 30.00.00 ATOMIC AND MOLECULAR PHYSICS / 36.00.00 Exotic atoms and molecules; macromolecules; clusters / 36.20.-r Macromolecules and polymer molecules / 36.20.Ey Conformation (statistics and dynamics) |
Date of first Publication: | 1999/07/23 |
Series (Serial Number): | ZIB-Report (SC-99-23) |
ZIB-Reportnumber: | SC-99-23 |
Published in: | Appeared in: Int. J. Quantum. Chem. 76, 724-732 (2000) |