摘要
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.
基金
江西省自然科学基金