Equilibrium Structures and Isomerization Reactions of the Unsaturated Carbenoid H_2Ge=CliF  

作　　者：李文佐 宫宝安 程建波 肖翠平 

机构地区：[1]Science and Engineering College of Chemistry and Biology, Yantai University

出　　处：《Chinese Journal of Structural Chemistry》2008年第1期45-48,共4页结构化学（英文）

基　　金：Fund for Doctor of Yantai University (HY05B30)

摘　　要：The novel carbenoid H2Ge=CLiF was studied by using the DFT B3LYP and QCISD methods. Geometry optimization calculations indicate that H2Ge=CLiF has three equilibrium configurations, in which the three-membered structure is the lowest in energy and thus the most stable. Two transition states for isomerization reactions of H2Ge=CLiF were located and the energy barriers were calculated. For the most stable one, the vibrational frequencies and infrared intensities were predicted.The novel carbenoid H2Ge=CLiF was studied by using the DFT B3LYP and QCISD methods. Geometry optimization calculations indicate that H2Ge=CLiF has three equilibrium configurations, in which the three-membered structure is the lowest in energy and thus the most stable. Two transition states for isomerization reactions of H2Ge=CLiF were located and the energy barriers were calculated. For the most stable one, the vibrational frequencies and infrared intensities were predicted.

关 键 词：unsaturated carbenoid HzGe=CLiF DFT B3LYP QCISD isomerizafion 

分 类 号：O621.25[理学—有机化学]