N-亚苯基氨基酰胺气相高温分解反应机理的密度泛函研究

利用密度泛函理论研究了N-亚苯基氨基酰胺气相高温分解生成苯腈和苯甲酰胺的反应机理。首先用B3LYP／6-31G(d，p)方法优化反应中反应物、过渡态、中间体及产物的几何构型，通过振动分析确认了过渡态的结构，并通过内稟反应坐标方法(IRC)确认能量最低的反应途径。本文报道了三条可能的反应通道，包括一条直接协同高温分解反应和两条先成环后协同高温分解反应途径，其中直接协同高温分解反应由于能垒低，因此发生的几率较大

The Mechanisms of N-Arylideneaminoamides:

The mechanisms of N-Arylideneaminoamides’ gas-phase pyrolytic decomposition with the production of benzene nitrile and benzamide are studied by density function theory.The geometries of the reactant, transition states, intermediates and products are optimized at the B3LYP/6-31G(d,p) level. Vibration analysis is carried out to confirm its identity as transitions structure, the intrinsic reaction coordinate(IRC) is performed to search the minimum energy path. Three possible reaction channels are shown, including the one concerted reaction of direct pyrolytic decomposition and the two of first becoming ring-like compound then concerted reaction of direct pyrolytic decomposition. The concerted reaction of direct pyrolytic decomposition has the lower activation barrier of all the three channels and therefore it occurs more often than the others