Ab Initio Study of Mechanism of Forming Germanic Bis-Heterocyclic Compound between Dimethyl-Germylene Carbene (Me2Ge=C:) and Acetone

Abstract

The mechanism of the cycloaddition reaction of forming germanic bis-heterocyclic compound between singlet dimethylgermylene carbene and acetone has been investigated with CCSD(T)//B3LYP/6- method. From the potential energy profile, it can be predicted that, this reaction has one dominant channel. The presented rule of this dominant channel is that the two reactants firstly form a four-membered ring carbene (RC4) through the [2+2] cycloaddition reaction. Due to hybridization of carbene C atom in RC4, RC4 further combines with acetone to form a reactant complexe (RC5). Due to the further hybridization of carbene C atom in RC4, RC5 isomerizes to a germanic bisheterocyclic compound (P6) via the transition state (TS5).