白藜芦醇的量子化学研究
摘要
本文应用量子化学的分子轨道理论(HF)和密度泛函理论(DFT)，在不同的基组水平6-31G、6-31G(D)、6-31+G(D)、6-31G~(**)和CEP-4G上对白藜芦醇进行几何结构全优化(Opt)，包括形成氢键时的几何结构优化，以及频率和热力学性质，红外(IR)、拉曼(Ramon)、紫外(CIS)光谱研究；对超精细耦合常数(Prop)，势能面扫描(SCAN)，溶剂模拟(SCRF(IPCM))，磁学性质(NMR)等进行了量子化学研究。此外，对白藜芦醇与葡萄糖形成的糖苷进行了几何结构全优化，热力学性质和红外光谱研究。
几何结构优化计算得到了白藜芦醇的精细几何结构参数、电荷分布、能量、偶极矩等数据。对白藜芦醇分子内氢键，白藜芦醇与水、甲醇、乙醇形成氢键进行全优化计算，以此推测其药理作用。计算了25℃和37℃时白藜芦醇的频率和热力学性质，红外和紫外光谱的计算结果与实验值比煦均符合良好。溶剂模拟研究得到了白藜芦醇在溶剂水、甲醇、乙醇中的电荷和能量等数据，结果表明乙醇和水的混合溶剂提取功效较好，为白藜芦醇的提取及分离提供了理论依据。势能面扫描得到了白藜芦醇的最低势能点和最大的电荷状态。采用连续组规范变换法(CSGT)、单规范中心法(single gauge origin)、指定原子中心作为规范中心方法(IGAIM)3种方法进行磁性研究，得到了磁化系数和磁屏蔽常数值，结果表明，CSGT法和IGAIM法较为理想。超精细耦合常数的研究得到了白藜芦醇的静电场力常数及电场梯度等相关数据，其中一维和三维的数据与全优化计算电荷结果吻合。
白藜芦醇苷的几何结构优化和热力学性质研究得到了精细几何结构参数、电荷分布、能量、极矩和频率等数据，以此可以推测白藜芦醇苷药理作用。
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.
几何结构优化计算得到了白藜芦醇的精细几何结构参数、电荷分布、能量、偶极矩等数据。对白藜芦醇分子内氢键，白藜芦醇与水、甲醇、乙醇形成氢键进行全优化计算，以此推测其药理作用。计算了25℃和37℃时白藜芦醇的频率和热力学性质，红外和紫外光谱的计算结果与实验值比煦均符合良好。溶剂模拟研究得到了白藜芦醇在溶剂水、甲醇、乙醇中的电荷和能量等数据，结果表明乙醇和水的混合溶剂提取功效较好，为白藜芦醇的提取及分离提供了理论依据。势能面扫描得到了白藜芦醇的最低势能点和最大的电荷状态。采用连续组规范变换法(CSGT)、单规范中心法(single gauge origin)、指定原子中心作为规范中心方法(IGAIM)3种方法进行磁性研究，得到了磁化系数和磁屏蔽常数值，结果表明，CSGT法和IGAIM法较为理想。超精细耦合常数的研究得到了白藜芦醇的静电场力常数及电场梯度等相关数据，其中一维和三维的数据与全优化计算电荷结果吻合。
白藜芦醇苷的几何结构优化和热力学性质研究得到了精细几何结构参数、电荷分布、能量、极矩和频率等数据，以此可以推测白藜芦醇苷药理作用。
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.
引文
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