亚甲基硅烯与乙烯环加成反应机理的理论研究

The mechanism of a cycloaddition reaction between singlet methylidenesilene and ethylene has been investigated with MP2/6-31G^＊ and B3LYP/6-31G^＊ methods, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. Energies of the involved conformers were calculated by CCSD（T）//MP2/6-31G＊ and CCSD（T）//B3LYP/6-31 G＊ methods, respectively. The results show that the dominant reaction pathway of the cycloaddition reaction is that a complex intermediate is firstly formed between the two reactants through a barrier-free exothermic reaction of 13.3 kJ/mol, and the complex is then isomefized to a four-membered ring product P2,1 via a transition state TS2.1 with a barrier of 32.0 kJ/mol.

Theoretical Study on the Mechanism of the Cycloaddition Reaction between Methylidenesilene and Ethylene

The mechanism of a cycloaddition reaction between singlet methylidenesilene and ethylene has been investigated with MP2/6‐31G^?? and B3LYP/6‐31G^?? methods, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. Energies of the involved conformers were calculated by CCSD(T)//MP2/6‐31G^?? and CCSD(T)//B3LYP/6‐31G^?? methods, respectively. The results show that the dominant reaction pathway of the cycloaddition reaction is that a complex intermediate is firstly formed between the two reactants through a barrier‐free exothermic reaction of 13.3 kJ/mol, and the complex is then isomerized to a four‐membered ring product P2.1 via a transition state TS2.1 with a barrier of 32.0 kJ/mol.