Conformational analysis and vibrational study of daidzein by using FT-IR and FT-Raman spectroscopies and DFT calculations

摘要: Abstract Daidzein (C15H10O4) is a type of isoflavone. It was isolated from Butea monosperma that belongs to the Fabaceae family. Soybeans and soy products are abundant source daidzein. subject investigation for many reasons, as it has got wide applications, such anti-tumor, anti-estrogen, weak pro-estrogen anti-cancer activities. In present study, complete vibrational assignment provided observed IR Raman spectra Electronic properties have been analyzed using TD-DFT method both gaseous solvent phase. The optimized geometry, total energy, potential energy surface wavenumbers daidzein determined density functional theory (DFT/B3LYP) with 6-311++G(d,p) basis set good correlation found between calculated values. double well curve molecule about three bonds, plotted, obtained DFT/6-31G basis. HOMO–LUMO gap possible conformers comparing their chemical activity. Global reactivity descriptors predicting stability systems. Electrostatic plotted structure activity relationship. NBO analysis also performed study molecule. NLO reveals nonlinear 1H 13C NMR studied. Finally, results were used simulate infrared title compound which showed agreement spectra.