DFT Study of Mechanism of Extraction Reaction Between Germylene Carbene (H₂Ge=C:) and Its Derivatives and Ethylene Oxide

The mechanism of the oxide extraction reaction between singlet germylene carbene and its derivatives X₂Ge=C: (X=H, F, Cl, CH₃) and ethylene oxide has been investigated with B3LYP/6-311G(d,p) method. The results show that this kind of reaction has similar mecha-nism, the shift of 2p lone electron pair of O in ethylene oxide to the 2p unoccupied orbital of C in X₂Ge=C: gives a p→p donor-acceptor bond, thereby leading to the formation of inter-mediate. As the p→p donor-acceptor bond continues to strengthen, that is the C-O bond continues to shorten, the intermediate generates product (P+C₂H₄) via transition state. It is the substituent electronegativity that mainly affect the extraction reactions. When the substituent electronegativity is greater, the energy barrier is lower, and the reaction rate is greater.