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在B3LYP/6-311G~*水平下研究了铜催化剂作用下2-唑烷酮与2-碘代硒苯发生C-N偶联的反应机制.优化了反应过程中的反应物、中间体、过渡态和产物,通过能量和振动分析结果证实了中间体和过渡态的真实.计算研究结果显示该反应是一个较为复杂的过程,催化是通过铜与2-唑烷酮上氮配位开始,整个过程中铜催化剂为偶联反应起到了一种桥梁作用,避免了无催化剂作用时直接偶联的四元环高张力的过渡态从而降低了反应的活化能,使反应更易进行.计算结果与实验结果一致,证明了过渡金属催化剂有利于这类反应反应的进行,并揭示了有效催化作用产生的机制.
The reaction mechanism of CN coupling between 2-oxazolidone and 2-iodo-selenobenzene under the action of copper catalyst was studied at the B3LYP / 6-311G ~ * level.The reactions, intermediates, transition states And the products were confirmed by the energy and vibration analysis.The calculated results show that the reaction is a more complicated process, the catalyst is through the copper and the oxazolidone nitrogen coordination began, the entire process The copper catalyst serves as a bridge for the coupling reaction and avoids the high-tension transition state of the four-membered ring directly coupled without catalyst, thereby reducing the activation energy of the reaction and making the reaction easier to carry out. Computation results and experimental results It is demonstrated that the transition metal catalyst is favorable for the progress of such reaction reactions and reveals the mechanism by which effective catalysis is generated.