| 二十面体碳硼烷的亲电取代定位效应理论研究 |
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| 引用本文： | 邹建卫,张明瑜.二十面体碳硼烷的亲电取代定位效应理论研究[J].高等学校化学学报,1997,18(12):2012-2014. |
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| 作者姓名： | 邹建卫 张明瑜 |
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| 作者单位： | 吉林大学理论化学研究所!长春，130023 |
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| 基金项目： | 国家教育委员会博士学科点基金 |
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| 摘 要： | 利用Ｇａｕｓｓｉａｎ９４从头计算程序在６－３１Ｇ基组下对二十面体碳硼烷Ｃ２Ｂ１０Ｈ１２、ＣＢ１１Ｈ１２＾－及其衍生物ＣＢ１１Ｈ１１Ｂｒ＾－进行了从头计算，结果表明，在亲电取代反应中，杂原子Ｃ具有对、空间定位效应，取代基－Ｂｒ为邻，对位定位基因，与实验事实相符。
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| 关 键 词： | 碳硼烷 定位效应 二十面体 亲电取代 C2B10H12 |
Ab Initio Studies on Directing Effects of Electrophilic Substitution for Closo Icosahedral Carboranes |
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| ZOU Jian-Wei, ZHANG Ming-Yu, YU Wei-Zhou, SUN Chia-Chung.Ab Initio Studies on Directing Effects of Electrophilic Substitution for Closo Icosahedral Carboranes[J].Chemical Research In Chinese Universities,1997,18(12):2012-2014. |
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| Authors: | ZOU Jian-Wei ZHANG Ming-Yu YU Wei-Zhou SUN Chia-Chung |
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| Abstract: | Icosahedral carboranes C2B10H12, CB11H-12 and the derivatives CB11H11Br- were in-vestigated by using ab initio calculations at 6-31G basis set. The analysis of populationdemonstrated that heteroatom C has meta, para-directing effects and substituent -Br is ortho, para-directing in the course of e1ectrophilic substitution of 12-vertex carboranes. Theresults are in good agreement with experimental facts. |
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| Keywords: | Carborane Directing effect Charge population |
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