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采用MP2 (FC) /6- 3 11+ +G(d ,p)对硫叶立德和类硫叶立德自由基反应机理进行了探讨 .优化了中间体、过渡态和产物的几何构型 .本文侧重从量子拓扑学的角度 ,对IRC(内禀反应坐标 )反应进程中各点进行电子密度拓扑分析 ,讨论了反应过程中化学键的断裂、生成和化学键的变化规律 .找到了这类反应的能量过渡态和结构过渡态 ,上述两个反应都是先经历一个没有形成三元环拓扑结构的能量过渡态 ,再经历一个形成了三元环拓扑结构的结构过渡态 ,最后到达产物
The reaction mechanism of sulfur ylide and stilbene ylide was studied by using MP2 (FC) / 6-3 11+ + G (d, p), and the geometrical configurations of intermediates, transition states and products were optimized. Quantum Topology, the electron density topological analysis of each point in the reaction process of IRC (intrinsic reaction coordinate) is discussed, and the rules of chemical bond breaking, formation and chemical bonding are discussed. The energy transition states And the transition state between the two reactions are the first two did not form a topological structure of the three-ring energy transition state, and then undergo a three-ring topology formed by the structural transition state, the final product