| 计算分子中原子净电荷的新方法及芳烃亲电取代反应定位效应的定量处理 |
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| 引用本文： | 张向东,赵立群,张国义.计算分子中原子净电荷的新方法及芳烃亲电取代反应定位效应的定量处理[J].化学研究与应用,1996(1). |
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| 作者姓名： | 张向东 赵立群 张国义 |
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| 作者单位： | 辽宁大学化学系，沈阳化工学院高分子化工系 |
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| 摘 要： | 本文提出一种简捷计算分子中原子净电荷的新方法。用这种方法计算了２３种一元取代苯的原子净电荷。计算所得苯环上碳原子净电荷与其￣（１３）Ｃ－ＮＭＲ化学位移有良好的线性关系。利用苯环上碳原子净电荷及立体参数作为输入参数，应用人工神经网络方法预报２４种一元取代苯硝化反应的邻、间、对位产物产率，结果良好。
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| 关 键 词： | 原子净电荷，电负性平衡原理，芳烃亲电取代反应，人工神经网络 |
A NEW METHOD FOR CALCULATING ATOMIC CHARGES IN MOLECULES AND QUANTITATIVE TREATMENT OF THE ORIENTATION EFFECT OF ELECTROPHILIC AROMATIC SUBSTITUTION REACTION |
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| Zhang Xiangdong.A NEW METHOD FOR CALCULATING ATOMIC CHARGES IN MOLECULES AND QUANTITATIVE TREATMENT OF THE ORIENTATION EFFECT OF ELECTROPHILIC AROMATIC SUBSTITUTION REACTION[J].Chemical Research and Application,1996(1). |
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| Authors: | Zhang Xiangdong |
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| Abstract: | A new method is presented for the rapid calculation of atomic net charges in molecules,The method is based on the electroneativity and hardness of the atom and electronegativity equalization principal which defined by Parr and Person from density functional theory. It was applicable to 23 monosubstituted benzenes and shown an excellent linear correlation of carbon atomic charge resulting from (13)C-NMR chemical shifts,A back-propagation neural network was imployed with the carbon atomic charges and Verloop's parameters of 24 monosubstituted benzenes to predict the product ratios of aromatic nitration reactions the results being found satisfactory. |
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| Keywords: | atom charge in molecule electronegativity equation principle electrophilic aromatic substitution reaction ANN |
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