Ab initio Study of Mechanism of Forming Germanic Bis-Heterocyclic Compound Between Dichloro-Germylene Carbene （Cl2Ge=C：） and Formaldehyde  

二氯亚锗基卡宾与甲醛生成锗杂双环化合物反应的从头算研究

作　　者：卢秀慧[1] 车昕[1] 廉贞霞[1] 李永庆[1] 

机构地区：[1]济南大学化学化工学院,济南250022

出　　处：《Chinese Journal of Chemical Physics》2010年第4期402-408,I0001,共8页化学物理学报（英文）

基　　金：ACKNOWLEDGMENT This work was supported by the National Natural Science Foundation of China （No.20273066）.

摘　　要：The mechanism of the cycloaddition reaction of forming germanic bis-heterocyclic compound between singlet dichloro-germylene carbene and formaldehyde has been investigated with CCSD（T）//MP2/6-31G^＊ method, from the potential energy profile, we predict that the reaction has two competitive dominant reaction pathways. The presented rule of this reaction： the 2p unoccupied orbital of the C atom in dichloro-germylene carbene insert the π orbital of formaldehyde from oxygen side, resulting in the formation of intermediate. In the intermediate and between two reactants, because of the two bonding π orbital in dichloro-germylene carbene and formaldehyde have occurred [2＋2] cycloaddition reaction, forming two four- membered ring compounds in which Ge and O are in the opposite orientation and in the syn-position, respectively. Because of the unsaturated property of C atom from carbene in the two four-membered ring compounds, they further reacts with formaldehyde, resulting in the generation of two germanic bis-heterocyclic compounds.

关 键 词：Dichloro-germylene carbene Reaction mechanism Potential energy surface 

分 类 号：O[理学]