Semi empirical AM1 calculations of a flavone: “5,6,7-trihydroxy-4'-methoxy flavone”
Flavones are naturally occurring polyphenolic compounds known as nontoxicanti oxidants which mainly come from higher plants including seaweeds. Thesecompounds possess a range of physiological properties and extensive literary information is available, but fewer theoretical insights of these compounds have been explored. In this paper, semi empirical Austin Model 1 (AM1) calculations has been reported for a flavone: “5,6,7-trihydroxy-4'-methoxy flavone” to predict the electronic structure and certain properties e.g. geometry optimization, total energy, dipole moments, and heat offormation etc.
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| Main Authors: | , , |
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| Format: | article biblioteca |
| Language: | English |
| Published: |
2010
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| Subjects: | Chemistry, Flavones, semi empirical calculations, molecular modeling., |
| Online Access: | http://hdl.handle.net/1834/40756 |
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