alexa Abstract | Computational studies of solvent effects on structure and Vibrational Spectra of isofavonoid 5,7-Dihydroxy-3-(4-hydroxyphenyl)chromen-4-one(Genistein) by ab intio HF and DFT methods

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Research Article Open Access

Abstract

The structural, Vibrational and Raman frequencies of 5,7-Dihydroxy-3-(4-hydroxyphenyl)chromen-4-one (genistein)has been studied in different solvents(toluene, ethanol, and water)using by ab initio Hartree–Fock(HF) and at the Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) PCM method at the 6-311G basis set. The influence of these solvents on the optimized geometry, frequency, Mullican charge distribution scheme and were studied. The thermodynamic functions of the titled compound have been computed at HF/6-311G and B3LYP/6- 311G levels of theory.

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Author(s): N Surendra Babu and Teshome Abute Lelisho

Keywords

genistein, HF, DFT, vibrational and Raman frequencies, Mullikan charge, thermodynamic properties., Mullikan charge

 
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