QUANTUM CHEMICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN GERMYLENE AND EPOXYETHANE

The mechanism of addition reaction between germylene and epoxyethane has been investigated with B3LYP/6-311+G* method, geometry optimization, vibrational analysis and energy property for the involved stationary points on the potential energy surface have been calculated. From the surface energy prof ile, it can be predicted that there are two reaction mechanisms (1) and (2). The first one (1) is germylene attacks the O atom of epoxyethane to form a complex 1 (Com 1), whichis a barrier-free exothermic reaction. Then, Com 1 can isomerize to IM1 via a transition state la(TS1a ), where the potential barrier is 123.7 kJ/mol. Subsequently, IM1 isomerizes to a product Pro 1 viaTS1b with a potential barrier of 58.5 kJ/mol. The other one (2) is germylene attacks the C atom of epoxyethane firstly to form IM2 via a transition state 2a (TS2a), the potential barrier is 171.0 kJ/mol. Then IM2 isomerizes to a product Pro2 via TS2b with a potential barrier of 78.8 kJ/mol. Correspondingly, the reaction energy for the reaction (1) and (2) is -209.0 and -82.9 kJ/mol, respectively. Additionally, the orbital interactions are also discussed for the leading complex.