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

作     者：卢秀慧 车昕 李永庆 王智娜 

作者机构：济南大学化学化工学院济南250022 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2011年第24卷第3期

页      面：311-314,I0003页

核心收录：

学科分类：07[理学] 

主　　题：Germylene carbene Extraction reaction Ethylene oxide Potential energy surface 

摘      要：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 mechanism, 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 intermediate. 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.