Acta Phys. -Chim. Sin. ›› 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   

  1. Department of Chemistry,Jiangxi Normal University,Nanchang 330027
  • Received:1997-03-26 Revised:1997-05-12 Published:1997-12-15
  • Contact: Hong San-Guo

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