| 农药基准物——苯取代基定位效应的量子化学研究 |
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| 引用本文： | 赵银芝,陈海群,霍发力.农药基准物——苯取代基定位效应的量子化学研究[J].安徽农业科学,2008,36(1):24-25. |
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| 作者姓名： | 赵银芝 陈海群 霍发力 |
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| 作者单位： | 江苏工业学院环境与安全工程系,江苏常州,213164;江苏科技大学,江苏镇江,212003 |
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| 摘 要： | 采用混合密度泛函理论的B3LYP方法,在6-311G**水平上对10种取代基所形成的化合物进行结构优化,计算出苯环上各个碳原子的电荷数及各种化合物HOMO轨道中各个原子轨道系数,提出依据电子密度和HOMO轨道中原子轨道系数判断取代基定位效应的方法,并依此给出了10种取代基的定位效应。这种方法避免了依据化学反应来判断取代基定位效应所带来的环境污染问题,同时对芳香化合物的亲电取代反应具有一定的预见性。
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| 关 键 词： | 密度泛函理论 HOMO轨道 定位效应 |
| 文章编号： | 0517-6611（2008）01-00024-02 |
| 收稿时间： | 2007-08-02 |
| 修稿时间： | 2007年8月2日 |
Studies of the Orienting Effect of Benzene Producing Pesticides by Using Quantum Chemistry |
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| ZHAO Yin-zhi.Studies of the Orienting Effect of Benzene Producing Pesticides by Using Quantum Chemistry[J].Journal of Anhui Agricultural Sciences,2008,36(1):24-25. |
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| Authors: | ZHAO Yin-zhi |
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| Abstract: | The compounds formed from 10 kinds of substituents were conducted for structure optimization by B3LYP method with density functional theory at 6-311G** basis set level.The charge number of each carbon atom on benzene circle and every atomic orbit coefficient of various compounds in HOMO orbit were calculated,the method of judging the orientation effect of substituent according to electron density and atomic orbit coefficient in HOMO orbit was put forward,on which,the orientation effects of 10 kinds of substituents were given.This method avoided the problem of environmental pollution brought by judging the orientation effect of substituent according to chemical reaction and also had some foreseeability on electrophilic substitution reaction of aromatic compound. |
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| Keywords: | Density functional theory HOMO orbit Orienting effect |
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