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首页> 外文期刊>Journal of theoretical & computational chemistry >Combined experimental and computational study of the radical scavenging activity of luteolin
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Combined experimental and computational study of the radical scavenging activity of luteolin

机译：木犀草素自由基清除活性的实验与计算研究相结合

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The luteolin has been extracted from Euphorbia schimperiana then 1H NMR, 13C NMR and 2D NMR spectra were measured. The ground-state geometries have been computed by using density functional theory (DFT) at B3LYP/6-31G* and M06/6-31++G** level of theories. The time dependent density functional theory (TD-DFT) has been applied to compute the absorption spectra with and without solvent. The absorption spectra have been computed in methanol to check the effect of solvent using the polarized continuum model (PCM). On the basis of bond dissociation enthalpy (BDE) and the adiabatic ionization potential (IP), we have explained the antioxidant activity of luteolin and its rotamer/positional isomer. Two mechanisms have been explained for the radical scavenging processes, i.e. hydrogen atom transfer and one-electron transfer.
机译：从木香中提取木犀草素，然后测量1 H NMR，13 C NMR和2D NMR光谱。在密度为B3LYP / 6-31G *和M06 / 6-31 ++ G **的情况下，使用密度泛函理论（DFT）计算了基态的几何形状。随时间变化的密度泛函理论（TD-DFT）已用于计算有或没有溶剂的吸收光谱。吸收光谱已经在甲醇中计算出来，以使用极化连续谱模型（PCM）检查溶剂的影响。基于键离解焓（BDE）和绝热电离势（IP），我们已经解释了木犀草素及其旋转异构体/位置异构体的抗氧化活性。对于自由基清除过程，已经解释了两种机理，即氢原子转移和单电子转移。

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