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在B3LYP/6-311++G(d,p)水平上研究了CH3SH与CN·自由基的反应机理.找到了三个可能的反应通道,得到了各反应通道的反应物、中间体、过渡态和产物的优化构型、谐振频率.通过内禀反应坐标(IRC)跟踪确认了稳定点与过渡态的连接关系.在CCSD/6-311++G(d,p)水平上进行能量校正,成功地解释了Brian等的实验结论.通过对反应进程中一些重要点的电子密度拓扑分析,讨论了反应进程中化学键的变化规律,发现了六元环状过渡结构.
The reaction mechanism between CH3SH and CN · was studied at the B3LYP / 6-311 ++ G (d, p) level. Three possible reaction channels were found, and the reactants, intermediates, transitions State and optimized configuration of the product, resonant frequency. The connection of the stable point to the transition state was confirmed by the intrinsic reaction coordinate (IRC) tracking. The energy correction was performed at CCSD / 6-311 ++ G (d, p) , Successfully explained the experimental results of Brian et al .. Through the analysis of the electronic density of some important points in the reaction process, the variation rules of the chemical bonds in the reaction process were discussed and a six-membered cyclic transition structure was found.