Quantum Chemistry Study Of Resveratrol

HF and DFT of quantum chemistry has been used to research resveratrol at difierent basis sets6-31G,6-31G(D),6-31＋G(d),6-31G料**,CEP-4G)ldyel,including the molecular geometries and electronic structures optimization of resveratrol,with hydrogen bond considered,and frequency and thermodynamics(IR,Raman),UV(CIS),anisotropic hyperfine coupling constants(PROP),potemial eriergy surface(PES)scan,solVents(methyl aleohol,water,and etharlol)simulate calculation,and NMR shielding tensors and magnetic susceptibilities,etc.In addition the molecular geometries electronic structures,frequency and thermodynamics of polydatin have been calculated at the B3LYP/6-31G(D)level of DFT.Hyperfitie geometries and electronic structures parameters,charge distributing,energy and polar distance have been got from optimization calculation of resveratrol to presume factors of its pharmacological function,among which hydrogen bond(HB inside molecule of resveratrol,HB between resveratrol and water,HB between resveratrol and methyl alcohol,HB between resveratrol and ethanol)has been calculated in 4 cases.Frequency and thermodynamics(includinf25℃and 37℃of resveratrol data carl give some information about resveratrol in body.Spectrum research can contrast experimental pedigree,among which IR and UV basically consistent.Solvcnts(mgthyl alcohol,water,and ethanol)simulate calculation offered charge and energy data which can give useful information for itS distilling and separation of resveratrol in solvents(methyl alcohol,water,and ethanol),and water mixing ethanol is better for distilling resveratrol.Potential eriergy surface(PES)scan offered minimum potential eilergy surface maximal charge state.NMRshielding terlsors and magnetic susceptibilities got from 3 methods(Contirluous set of Gauge Trailsformation,CSGD,single gauge origin,and(IGAIM method),reIiabIe rgsuIt is from method I and mdthnd 3.Anisotropic hyperfine coupling constants(PROP)of resveratrol offered the potential,electric field,and electric neld gradient at each nucleus,amorlg which plallar data are less reliable.Hyperfilie geometries and electronic strLlctures parameters,charge distributing,energy and polar distance and frequency and thermodynamics data have been got fom optimization and frequenty calculatiOn of polydatin,so we can use them to prestlme the relation between them andpharmacological function of polydatin.