Equilibrium Structures and Isomerization Reactions of the Unsaturated Carbenoid H2Ge=CIiF |
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| Authors: | LI Wen-Zuo GONG Bao-An CHENG Jian-Bo XIAO Cui-Ping |
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| Affiliation: | [1]Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, China; [2]Key Laboratory for Supramolecular Structure and Materials ofMinistry of Education, Jilin University, Changchun 130012, China |
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| Abstract: | 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. |
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| Keywords: | unsaturated carbenoid HzGe=CLiF DFT B3LYP QCISD isomerizafion |
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