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采用密度泛函方法(DFT)研究了2-(氟代己酰胺基)-苯甲醛与NH3的微观反应机理.在B3LYP/6-31G*水平上优化了反应物、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,并用内禀反应坐标方法(IRC)确认反应途径.应用分子中的原子理论(AIM)分析了这些物质的成键特征.报道了可能的反应通道,其中Re→TS1→IM1→TS2→IM2→TS3→IM3→TS4→IM7→TS11→IM9→TS12→IM10→TS13→IM11→TS14→P1具有相对较低的活化能,是反应的主要通道,理论预测的主要产物与实验吻合.采用连续介质模型(PCM)方法研究了反应体系的溶剂化效应,结果表明反应过程中各物质的能量比气相要低.溶剂化效应使转化能垒有一定程度的升高.
The micro-reaction mechanism of 2- (fluorocaproamido) -benzaldehyde with NH3 was studied by density functional theory (DFT). The reaction products, transition states, intermediates and products were optimized at the B3LYP / 6-31G * level , The structure of the transition state was confirmed by vibration analysis and the reaction pathway was confirmed by the intrinsic reaction coordinate method (IRC). The bonding characteristics of these materials were analyzed by the atomic theory (AIM) in the molecule. The possible Reaction channel in which Re → TS1 → IM1 → TS2 → IM2 → TS3 → IM3 → TS4 → IM7 → TS11 → IM9 → TS12 → IM10 → TS13 → IM11 → TS14 → P1 has a relatively low activation energy and is the main channel for the reaction , And the main products predicted by the theory are in good agreement with the experiment.The solvation effect of the reaction system was studied by the continuous medium model (PCM) method.The results show that the energy of each substance is lower than the gas phase during the reaction.The solvation effect makes the conversion barrier have certain The degree of increase.