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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 1997,Vol.13>> Issue(12)>> 1115-1118     doi: 10.3866/PKU.WHXB19971211         中文摘要
Quantum Chemical Study on the Tautomeric Reaction of p -R-phenyltetrazoles
Xu Wen-Yuan,Hong San-Guo,Peng Yi-Yuan,Li Yong-Hong,Wang Sheng
Department of Chemistry,Jiangxi Normal University,Nanchang 330027
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PM3 method has been applied to study the tautomeric reactions of p-R-phenyltetrazoles. The results obtained show that these tautomeric reactions are all endothermic. 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.



Keywords: Tautomerism   Transition state   Reaction pathway  
Received: 1997-03-26 Accepted: 1997-05-12 Publication Date (Web): 1997-12-15
Corresponding Authors: Hong San-Guo Email:


Cite this article: Xu Wen-Yuan,Hong San-Guo,Peng Yi-Yuan,Li Yong-Hong,Wang Sheng. Quantum Chemical Study on the Tautomeric Reaction of p -R-phenyltetrazoles[J]. Acta Phys. -Chim. Sin., 1997,13 (12): 1115-1118.    doi: 10.3866/PKU.WHXB19971211
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