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Acta Physico-Chimica Sinica  1997, Vol. 13 Issue (12): 1115-1118    DOI: 10.3866/PKU.WHXB19971211
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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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Abstract  

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.

Key words： Tautomerism      Transition state      Reaction pathway     
Received: 26 March 1997      Published: 15 December 1997
Corresponding Authors: Hong San-Guo   
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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. Acta Physico-Chimica Sinica, 1997, 13(12): 1115-1118.

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http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB19971211     OR     http://www.whxb.pku.edu.cn/Y1997/V13/I12/1115

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