邻氰基苯酚与苯并噁唑异构反应的理论研究

AM1 Method Study on Isomerization of o-Cyanophenol benzoxazole

本文用ＡＭＩ方法研究邻氰基苯酚在加热条件下异构化形成苯并唑的反应机理，给出了反应的极小能量途径和反应速度控制步骤的活化能。

AbstractAM1 method(UHF) has been used to study the thermal isomerhation between o-cyanophenol and benzoxazole. The results obtsined show that this reaction tubes place through two steps, and the activation energy of the rate-determining step is 216. 890 kJ. mol-1.