| 苯基及取代苯基四唑异构反应的量子化学研究 |
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| 引用本文： | 徐文媛,洪三国,彭以元,李永红,王生生. 苯基及取代苯基四唑异构反应的量子化学研究[J]. 物理化学学报, 1997, 13(12): 1115-1118. DOI: 10.3866/PKU.WHXB19971211 |
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| 作者姓名： | 徐文媛 洪三国 彭以元 李永红 王生生 |
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| 作者单位： | Department of Chemistry,Jiangxi Normal University,Nanchang 330027 |
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| 摘 要： | 与四唑相同，对位取代苯基四唑有两种异构体（见图1）.几十年来，实验工作者对这类化合物在医药和农业等方面的应用研究表现出浓厚兴趣［‘-‘1.最近，我们用从头计算和PM3等方法研究了四唑两种异构体间异构化反应的机理问.为了探明这类反应的取代基效应，本文报导用PM3方法[6]
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| 关 键 词： | 异构化 过渡态 反应途径 |
| 收稿时间： | 1997-03-26 |
| 修稿时间： | 1997-05-12 |
Quantum Chemical Study on the Tautomeric Reaction of p-R-phenyltetrazoles |
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| Xu Wenyuan, Hong Sanguo, Peng Yiyuan, Li Yonghong, Wang Sheng. Quantum Chemical Study on the Tautomeric Reaction of p-R-phenyltetrazoles[J]. Acta Physico-Chimica Sinica, 1997, 13(12): 1115-1118. DOI: 10.3866/PKU.WHXB19971211 |
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| Authors: | Xu Wenyuan Hong Sanguo Peng Yiyuan Li Yonghong Wang Sheng |
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| Affiliation: | Department of Chemistry,Jiangxi Normal University,Nanchang 330027 |
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| Abstract: | PM3 method has been applied to study the tautomeric reactions of p-R-phenyltetrazoIes. The results obtained show that these tautomeric reactions are all endother mic.The activation energies of the tautomeric reactions are 234.101(H), 234.311(CH3), 233-599(CI) and 232.031(NO2) kJ.mol-1, respectively. The reaction has higher activation energy when R is an electron-donating group,and has lower activation energy when R is an electron-attracting group. |
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| Keywords: | Tautomerism Transition state Reaction pathway |
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