前人对非催化条件下,芳香化合物与氯气反应的动力学行为和反应机理的研究表明,其氯代试剂是Cl_2分子,它和芳香化合物生成1:1的络合物。并且其动力学行为与在催化条件下的氯代反应的动力学行为不同。但对反应的中间体、过渡态以及反应机理缺乏具体的描述。我们在前一篇文章中构筑了C_6H_6-Cl~+体系的位能面,讨论了在催化条件下苯氯代 Previous studies on the kinetic behavior and reaction mechanism of aromatics reacting with chlorine under non-catalytic conditions show that the chlorinated reagent is a Cl_2 molecule which forms a 1: 1 complex with aromatic compounds. And its kinetic behavior is different from the kinetic behavior of chlorination under catalytic conditions. However, the reaction intermediates, transition states and reaction mechanisms lack specific description. In the previous article, we constructed the potential energy surface of the C_6H_6-Cl ~ + system and discussed the effect of benzene chloro-