二氯亚甲基锗烯与乙烯环加成反应机理的理论研究

The mechanism of a cycloaddition reaction between singlet dichloromethylene germylene and ethylene has been investigated with B3LYP/6-31G＊ method, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. Energies for the involved conformations were calculated by CCSD（T）//B3LYP/6-31G＊ method. On the basis of the surface energy profile obtained with CCSD（T）// B3LYP/6-31G＊ method for the cycloaddition reaction between singlet dichloromethylene germylene and ethylene, it can be predicted that the dominant reaction pathway is that an intermediate INT1 is firstly formed between the two reactants through a barrier-free exothermic reaction of 61.7 kJ/mol, and the intermediate INT1 then isomerizes to an active four-membered ring product P2.1 via a transition state TS2, an intermediate INT2 and a transition state TS2.1, in which energy barriers are 57.7 and 42.2 kJ/mol, respectively.

Theoretical Study on the Mechanism of the Cycloaddition Reaction between Dichloromethylene Germylene and Ethylene

The mechanism of a cycloaddition reaction between singlet dichloromethylene germylene and ethylene has been investigated with B3LYP/6‐31G* method, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. Energies for the involved conformations were calculated by CCSD(T)//B3LYP/6‐31G* method. On the basis of the surface energy profile obtained with CCSD(T)// B3LYP/6‐31G* method for the cycloaddition reaction between singlet dichloromethylene germylene and ethylene, it can be predicted that the dominant reaction pathway is that an intermediate INT1 is firstly formed between the two reactants through a barrier‐free exothermic reaction of 61.7 kJ/mol, and the intermediate INT1 then isomerizes to an active four‐membered ring product P2.1 via a transition state TS2 , an intermediate INT2 and a transition state TS2.1 _, in which energy barriers are 57.7 and 42.2 kJ/mol, respectively.