密度泛函理论研究CH_3Cl与Cl^(4/)的亲核取代反应

Study on Nudeophilic Substitution Between CH_3 Cl and Cl^- by Density Function Theory

用DFT理论的B3LYP/6 31 1 + +G 水平上对反应Cl- +CH3Cl→ClCH3+Cl-的电子转移的振动光谱进行研究。此反应包括旧键断裂 ,新键生成以及分子间的电子转移。分析了反应物 ,前驱配合物 ,过渡态 ,后继配合物和产物的振动频率及振动模式。它们之间的关系和变化验证了键的断裂。

The vibrational spectra study of electron transfer of Cl - +CH 3 Cl→ClCH 3 +Cl - reaction was studied by density function theory (DFT) calculations at 6 311++G ** level. This reaction includes old bond breaking, new bond forming and electron transferring between molecules. The vibrational frequencies and vibrational modes of reactants, precursor complexs, transition state, successor complex and product were analyzed. The relationship and the change among them confirmed the breaking of bond, the formation of bond and the process of electron transfer.