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以AM1量子化学半经验分子轨道方法计算苯酚及其衍生物的分子结构参数,以多元线性回归的方法研究了苯酚及其衍生物的氧化式电位与其分子结构参数之间的关系;在选择的分子结构参数中,苯酚衍生物的式电位与C-O键长,L(C1- O7),离子化电势,Ip,C3上的静电荷,e(C3);Z轴的偶极矩,Dz,有很好的相关性。回归方程为:E°=-25.267+17.00 L(C1- O7)+0.293 Ip+1.415 e(C3)+0.9825 Dz(P=0.897,SD=0.057)。预测了11种衍生物的式电位,总结出取代基类型和取代位置对氧化还原活性的影响规律。
The molecular structure parameters of phenol and its derivatives were calculated by AM1 quantum chemical semi-empirical molecular orbital method. The relationship between the oxidation potential of phenol and its derivatives and its molecular structure parameters was studied by multivariate linear regression. Structural parameters, the phenolic derivatives and CO bond potential, L (C1-O7), ionization potential, Ip, C3 electrostatic charge, e (C3); Z axis dipole moment, Dz, there is a Good relevance. The regression equation was: E ° = -25.267 + 17.00 L (C1-O7) +0.293 Ip + 1.415 e (C3) +0.9825 Dz (P = 0.897, SD = 0.057). The potential potentials of 11 kinds of derivatives were predicted, and the influence of substituent type and substitution position on the redox activity was summarized.