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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

N. Surendra Babu and Teshome Abute Lelisho

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.