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基于AM1分子轨道法计算,从热力学和动力学两方面研究了苯氨基硫脲与ω-溴代苯乙酮的反应,获得了两种路线中各步的反应热以及第Ⅲ步的反应活化能。结果表明:两种反应过程均为放热反应,第三步为反应的决定步骤。在路线A中,第三步的反应热为-59.426 KJ·mol~(-1),远远大于路线B的(-25.466 kJ·mol~(-1)),且其活化能(102.043 KJ·mol~(-1))小于路线B的(119.272 KJ·mol~(-1)),从而可知,反应的主产物为三唑而不是噻唑,与实验结果相吻合。
Based on AM1 molecular orbital calculation, the reaction between phenylthiosemicarbazone and ω-bromoacetophenone was studied from the aspects of thermodynamics and kinetics. The reaction heat of each step in the two routes and the reaction activation energy . The results show that both reaction processes are exothermic reaction, and the third step is the determination step of the reaction. In Route A, the heat of reaction in the third step is -59.426 KJ · mol -1, which is far greater than that of Route B (-25.466 kJ · mol -1) and the activation energy (102.043 KJ · (-1) is less than that of Route B (119.272 KJ · mol -1). It can be seen that the main product of the reaction is triazole instead of thiazole, which agrees well with the experimental results.