| 吡啶光氯化反应的量子化学研究(1)──PM3计算吡啶静态结构和氯代位置 |
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| 引用本文： | 郝金库,赵增国,王桂林,苏双全,杨恩翠,张和.吡啶光氯化反应的量子化学研究(1)──PM3计算吡啶静态结构和氯代位置[J].天津师范大学学报(自然科学版),1999(4). |
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| 作者姓名： | 郝金库 赵增国 王桂林 苏双全 杨恩翠 张和 |
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| 作者单位： | 天津师范大学化学系!天津300074(郝金库，赵增国，王桂林，苏双全，张和)，天津师范大学化学系!津天300074(杨恩翠) |
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| 摘 要： | 用半经验量子化学程序ＰＭ３对吡啶分子基态及第一激发态做了结构全优化计算，得到吡啶基态及第一激发态的分子轨道和其相应的能量，同时得到吡啶环各碳原子的电荷密度、成键度和自由价． 计算结果表明， Ｃｌ·与吡啶基态分子发生取代反应，优先生成２－氯吡啶，Ｃｌ·与吡啶激发态分子反应，优先生成４－氯吡啶．
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| 关 键 词： | 吡啶 光氯化反应 自由价 氯代位置 |
The Quantum Chem istry Study on the Photochem icalChlorination of Pyridine(1) the calculation ofpyridine structure and chlorolocation by PM3 |
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| HAOJin-ku,ZHAO Zeng-guo,WANGGui-lin,SUShuang-quan,YANGEn-cui,ZHANG He.The Quantum Chem istry Study on the Photochem icalChlorination of Pyridine(1) the calculation ofpyridine structure and chlorolocation by PM3[J].Journal of Tianjin Normal University(Natural Science Edition),1999(4). |
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| Authors: | HAOJin-ku ZHAO Zeng-guo WANGGui-lin SUShuang-quan YANGEn-cui ZHANG He |
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| Abstract: | The geom etry structures ofpyridine m olecule in the ground state and the firstex- cited state are optim ized by m eans of sem iem pirical quantum chem istry program m e-PM3. The m olecular orbitals and their energy ofpyridine in the ground state and the firstexcited state are obtained. And the electron density and bond valence of each carbon atom in pyri- dine m olecule are obtained, too. The result show s that chlorine radicalreacting w ith pyri- dine m olecule in ground state w illpreferablely produce 2-chloropyridine and reacting w ith pyridine m olecule in the firstexcited state w illproduce 4-chloropyridine. |
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| Keywords: | pyridine photochem icalchlorination valency chloro-substituted location |
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