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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. 相似文献
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采用DFT B3LYP和QCISD方法研究了不饱和类锗烯H2C=GeLiCl与RH(R=F, OH, NH2)的插入反应. 在B3LYP/6-311+G(d,p)水平上优化了反应势能面上的驻点构型. 结果表明, H2C=GeLiCl与HF、H2O 或NH3发生插入反应的机理相同. QCISD/6-311++G(d,p)//B3LYP/6-311+G(d,p)计算的三个反应的势垒分别为173.53、194.48和209.05 kJ·mol-1, 反应热分别为60.18、72.93和75.34 kJ·mol-1. 相同条件下发生插入反应时, 反应活性顺序都是H—F>H—OH>H—NH2. 相似文献
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