苯基及取代苯基四唑异构反应的量子化学研究

摘要

PM3 method has been applied to study the tautomeric reactions of p-R-phenyltetrazoIes. The results obtained show that these tautomeric reactions are all endother mic.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.