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采用密度泛函理论(DFT)研究了4-氟苯甲醛、β-萘胺和Meldrum酸一锅反应生成1-(4-氟苯基)-1,2-二氢苯并[f]喹啉-3(4H)-酮的微观反应机理.在B3LYP/6-311G*基组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(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.采用SCRF(PCM)方法研究了反应体系的溶剂化效应.报道了可能的反应路径,其中Re→TS1→IM1→TS2→IM2→TS3→IM3→TS4→IM5→TS7→IM9→TS13→IM10→TS14→P3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.
The effects of 4-fluorobenzaldehyde, β-naphthylamine and Meldrum’s acid on the reaction of 1- (4-fluorophenyl) -1,2-dihydrobenzo [f] quinoline were investigated by using density functional theory -3 (4H) -one.The geometries of reactants, transition states, intermediates and products were optimized at the B3LYP / 6-311G * basis set level, the structure of the transition state was confirmed by vibration analysis, The reaction pathways were confirmed by the intrinsic reaction coordinate (IRC), and the bonding properties of these materials were analyzed by atomic theory (AIM) in the molecule.The SCRF (PCM) method was used to study the solvating effect of the reaction system.The possible reactions Path, where Re → TS1 → IM1 → TS2 → IM2 → TS3 → IM3 → TS4 → IM5 → TS7 → IM9 → TS13 → IM10 → TS14 → P3 has a relatively low activation energy and is the main channel for the reaction. The main theoretical prediction The product is consistent with the experiment.