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采用密度泛函理论的B3LYP方法对CuI催化邻溴三氟乙酰基苯胺和端炔合成吲哚的偶联反应机理进行了研究.在6-31+G*基组水平上对反应过程中的所有反应物、过渡态、中间体和产物进行了优化,通过能量分析及振动频率计算证实了中间体和过渡态的合理性.在相同基组水平上应用自然键轨道(NBO)理论和分子中的原子(AIM)理论分析了反应过程中反应物的成键特征和轨道间的相互作用,得到两条可能的反应通道IA和IB,结果发现反应通道IA为主要反应通道.同时应用前线轨道理论解释了催化剂作用机制.为了提高计算精度,在6-311+G*基组水平上计算了反应机理中所有物质在气相及溶剂化下的单点能,结果得到与6-31+G*基组计算相同的结论,从理论上说明了催化剂的有效性.
The coupling reaction mechanism between o-bromotrifluoroacetylaniline and indole synthesized by CuI catalyzed by CuI was investigated by using B3LYP method of density functional theory. All of the reactions in the reaction process at 6-31 + G * Reactants, transition states, intermediates and products were optimized, and the rationality of intermediates and transition states was confirmed by energy analysis and vibrational frequency calculations.Using the theory of natural bond orbital (NBO) and the Atomic (AIM) theory analysis of the reaction process of reactant bond characteristics and orbital interactions obtained two possible reaction channels IA and IB, the results found that the reaction channel IA as the main reaction channel. At the same time the application of frontier orbital theory to explain In order to improve the calculation accuracy, the single-point energy of all the species in the reaction mechanism under the gas phase and the solvation was calculated at the 6-311 + G * basis set level. As a result, Calculating the same conclusion, theoretically shows the effectiveness of the catalyst.