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
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
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
English
Quantum Chemical Study on the Tautomeric Reaction of p -R-phenyltetrazoles
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.
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Key words:
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Tautomerism
- / Transition state
- / Reaction pathway
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