Computational modeling and ultraviolet absorptions calculation of 5,6,7-trihydroxy-4'-methoxyflavone using DFT & TD-DFT methods
This work is a continuation of a previous investigation about the electronicstructure of a flavonoid extracted from marine algae. This paper presents the results ofmolecular modeling and ultraviolet transitions by employing density functional DFT andTD-DFT methods. Geometry of the molecule were optimized using B3LYP functional at6-311G (d,p) level of theory and electronic transitions were simulated using TD-DFTmethods in gas phase. The major electronic transition appearing at 353.51nm correspondsto 75% contribution in HOMO to LUMO transition and can be attributed to. π-π*transition. There were 78 filled molecular orbitals were calculated by TD-DFT methodand the energy gap between HOMO and LUMO orbitals were found to be 4.02 eV.
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| Main Authors: | , , |
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| Format: | article biblioteca |
| Language: | English |
| Published: |
2012
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| Subjects: | Chemistry, DFT, TD-DFT Calculation, flavonoid, marine algae., |
| Online Access: | http://hdl.handle.net/1834/40773 |
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