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以半经验分子轨道方法计算吲哚酚衍生物的分子结构参数.以主因子分析法和多元线性回归法研究了吲哚酚衍生物的式电位与其分子结构参数间的关系.研究发现,在所选择的19个分子结构参数中,双中心电子交换能(Eex(2)/eV),O -C键的共振能(Er(C1-O)/eV)和分子的电离势(Ip/eV)与其式电位有较好的相关性.其回归方程为:y=1.47×10-3Eex(2) -5.74×10-2 Er(C1-O) -1.41×10-2Ip(RC=0.9999,SD=0.00424).由分子结构与式电位关系及中间产物的稳定性可推测,在吲哚酚的氧化机理中氢的电离反应优先于电子转移过程.
The molecular structure parameters of indoxyl derivatives were calculated by semi-empirical molecular orbital method.The relationship between the potential of indoxyl derivatives and their molecular structure parameters was studied by principal factor analysis and multivariate linear regression analysis. Among the 19 molecular structure parameters selected, the elec- tron exchange energy (Eex (2) / eV) and the resonance energy (Er (C1-O) / eV) of the O-C bond and the molecular ionization potential (Ip / eV) And its potential has a good correlation.The regression equation is: y = 1.47 × 10-3Eex (2) -5.74 × 10-2Er (C1-O) -1.41 × 10-2Ip (RC = 0.9999, SD = 0.00424) .According to the relationship between the molecular structure and the potential and the stability of the intermediates, it is speculated that the ionization of hydrogen takes precedence over the electron transfer in the oxidation mechanism of indoxyl.