Electronic structural UV-Vis analysis of 7, 8-dihydroxy - 4 - Phenyl Coumarin Monohydrate reinforced by DFT approach

Authors

  • C. N. Dipunadas   Department of Physics, Christian College, Kattakada, Kerala, India

Keywords:

DHPC, UV-Vis, HOMO-LUMO, NBO

Abstract

In present research work, coalesce of experimental and theoretical study on optimized molecular structure of 7, 8-dihydroxy-4-Phenyl Coumarin Monohydrate (DHPC) have been reported. Downshifting frequencies of O-H vibrations due to intra-molecular O-H…O hydrogen bonding as well as intramolecular interactions with solvent molecule confirmed by spectral analysis were resolved by natural bond orbital analysis. Broad, intense bands were observed for different solvents in UV-Vis peak absorption wavelengths. Frontier orbital energy gap (EHOMO–ELUMO), a critical parameter in determining charge transfer properties and bioactive efficiency is found to be -3.96 eV.

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International Journal of Scientific Research in Science and Technology

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Published

2017-10-31

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Volume 3, Issue 7, September-October-2017

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Research Articles

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How to Cite

[1]
C. N. Dipunadas , " Electronic structural UV-Vis analysis of 7, 8-dihydroxy - 4 - Phenyl Coumarin Monohydrate reinforced by DFT approach , International Journal of Scientific Research in Science and Technology(IJSRST), Online ISSN : 2395-602X, Print ISSN : 2395-6011, Volume 3, Issue 7, pp.856-861, September-October-2017.