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本文应用量子化学密度泛函理论(DFT)研究了2-(4-甲氧基苯基)亚肼基乙酸与乙醛酸的反应机理及动力学行为,并研究了不同取代基对反应的影响。在RB3LYP/6-31G~*水平上,优化了各反应通道的反应物、中间体、过渡态及产物的几何构型,计算了各驻点的振动频率、零点能和电荷分布。计算结果表明,该反应有2条反应通道,分别生成(2Z)和(2E)-3-(4-甲氧基苯基二氮烯基)丙烯酸。产物发生了键长的平均化和电荷的重新分布。两反应通道具有相同的反应入口,Z式产物为主要产物,2-(4-甲氧基苯基)亚肼基乙酸中苯环对位被给电子基团取代,有利于反应进行。
In this paper, the reaction mechanism and kinetics of 2- (4-methoxyphenyl) hydrazonoacetic acid with glyoxylic acid were studied by using quantum chemical density functional theory (DFT). The effects of different substituents on the reaction . At RB3LYP / 6-31G ~ * level, the geometries of reactants, intermediates, transition states and products of each reaction channel were optimized, and the vibration frequency, zero point energy and charge distribution of each stationary point were calculated. The calculation results show that there are two reaction channels in this reaction, which produce (2Z) and (2E) -3- (4-methoxyphenylalanil) acrylic acid respectively. The product undergoes averaging of the bond length and charge redistribution. The two reaction channels have the same reaction inlet and the Z product is the main product. The para-position of the benzene ring in 2- (4-methoxyphenyl) hydrazonoacetic acid is substituted with an electron group, which facilitates the reaction.