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以半经验分子轨道方法计算灿烂甲酚兰衍生物的分子结构参数 ,以主因子分析和多元线性回归等方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 ,在所选择的 19个分子结构参数中 ,与氨基相连的苯环上C4 上的净电荷 ,e (C4 ) ;分子的电离势 ,Ip;联苯胺中C1-N键的交换能 ,Eex (C1-N)和双中心共振能 ,Er(2 ) ;与其式电位有较好的相关性。回归方程为 :E0′=2 0 2 16 5 +2 40 6e (C4 ) - 1 786 5Ip+0 180 9Eex (C1-N) +0 0 0 80 9Er (2 ) (RC =0 9988,SD =0 0 0 7) ,预测 2 -氟 - ,2 -氯 -和 2 -溴取代灿烂甲酚兰的式电位分别为 :0 6 0 3V ,0 845V和 0 847V。
The molecular structure parameters of brilliant cresol blue derivatives were calculated by semi-empirical molecular orbital method. The relationship between the potential of indoxyl derivative and its molecular structure parameters was studied by principal factor analysis and multiple linear regression. In 19 molecular structure parameters, the net charge of C4 on the benzene ring linked to the amino group, e (C4); the ionization potential of the molecule, Ip; the exchange energy of C1-N bond in benzidine, Eex Double center resonance energy, Er (2); and its potential has a good correlation. The regression equation is: E0 ’= 2 0 2 16 5 +2 40 6e (C4) - 1 786 5Ip + 0 180 9Eex (C1-N) +0 0 0 80 9Er (2) (RC = 09988, SD = 0 The potentials of 2 - fluoro-, 2 - chloro - and 2 - bromo substituted brilliant cresol blue were predicted to be 0 6 0 3 V, 0 845 V and 0 847 V, respectively.