N-乙基苯胺热消除反应的理论研究

Theoretical Study of the ThermalElimination of N-ethylaniline

本文用AMl方法研究了N-乙基苯胺的热消除反应,给出了反应的活化能并讨论了关键原子上的净电荷沿极小能量途径的变化规律.

:AM1 method has been used to study the thermal elimination of N-ethylaniline. The resultsobtained show that reaction t-C4H9■(CH3)2=CH2+H-X-R passes through a four-center cyclic transi-tion state mechanism, and the activation energy of this reaction is 281. 311 kJ. mol-1.