AM1 Method Study on Isomerization of o-Cyanophenol→benzoxazole

AM1 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.