引用本文:
李文佐, 肖翠平, 宫宝安, 程建波. 类锗烯H2C=GeLiCl与RH(R=F, OH, NH2)的插入反应[J]. 物理化学学报,
2008, 24(04): 720-724.
doi:
10.3866/PKU.WHXB20080431
Citation: LI Wen-Zuo, XIAO Cui-Ping, NG Bao-An, CHENG Jian-Bo. Insertion Reactions of the Germylenoid H2C=GeLiCl with RH(R=F, OH, NH2)[J]. Acta Physico-Chimica Sinica, 2008, 24(04): 720-724. doi: 10.3866/PKU.WHXB20080431
Citation: LI Wen-Zuo, XIAO Cui-Ping, NG Bao-An, CHENG Jian-Bo. Insertion Reactions of the Germylenoid H2C=GeLiCl with RH(R=F, OH, NH2)[J]. Acta Physico-Chimica Sinica, 2008, 24(04): 720-724. doi: 10.3866/PKU.WHXB20080431
类锗烯H2C=GeLiCl与RH(R=F, OH, NH2)的插入反应
摘要:
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.
English
Insertion Reactions of the Germylenoid H2C=GeLiCl with RH(R=F, OH, NH2)
Abstract:
The insertion reactions of the germylenoid H2C=GeLiCl with RH(R=F, OH, NH2) were studied using the DFT B3LYP and QCISD methods. The geometries of the stationary points on the potential energy surfaces of the reactions were optimized at the B3LYP/6-311+G(d,p) level. The calculated results indicated that the mechanisms of the insertion reactions of H2C=GeLiCl with HF, H2O, and NH3 were identical to each other. The QCISD/6-311++ G(d,p)//B3LYP/6-311+G(d,p) calculated potential energy barriers of the three reactions were 173.53, 194.48, and 209.05 kJ·mol-1, and the reaction energies for the three reactions were 60.18, 72.93, and 75.34 kJ·mol-1, respectively. Under the same situation, the insertion reactions should occur easily in the following order: H—F>H—OH>H—NH2.
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