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通过实验和量子化学计算研究了植物多酚分解产物表棓儿茶素棓酸酯(EGCG)与V(Ⅴ)配合物的反应机理和光谱性质.紫外-可见光谱分析发现,V(Ⅴ)与EGCG形成了二配位化合物,该配合物在588和710nm处均有吸收,最大吸收峰在588nm处.通过含时密度泛函理论计算得到该配合物的模型化合物的吸收光谱.用量子化学方法在B3LYP/6-311G水平上研究了多酚类化合物与V(Ⅴ)配位反应的机理,获得了体系势能面信息及反应能垒,证实了配位反应历程中存在多个基元反应,并历经四元环状过渡态形成二配位化合物.
The reaction mechanism and spectral properties of polyphenolic compounds EG (EGCG) and V (Ⅴ) complexes were studied by means of experiments and quantum chemistry calculations. UV-Vis spectra showed that V (Ⅴ) and EGCG formed a two coordination compounds, the complex is absorbed at 588 and 710nm, the maximum absorption peak at 588nm by time-dependent density functional theory calculations of the complex absorption spectrum of the complex.Quantum chemical method At the B3LYP / 6-311G level, the coordination mechanism between polyphenols and V (Ⅴ) has been studied. The potential energy surface information and the energy barrier of the reaction have been obtained. It is confirmed that there are many elementary reactions in the coordination reaction. And after four-membered ring transition state to form two coordination compounds.