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Citation: 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 Physico-Chimica Sinica, ;1997, 13(12): 1115-1118. doi: 10.3866/PKU.WHXB19971211 shu

Quantum Chemical Study on the Tautomeric Reaction of p -R-phenyltetrazoles

1.
Department of Chemistry,Jiangxi Normal University,Nanchang 330027

Received Date: 26 March 1997
Available Online: 15 December 1997

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.
- Tautomerism,
- Transition state,
- Reaction pathway
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