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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 shu

Insertion Reactions of the Germylenoid H₂C=GeLiCl with RH(R=F, OH, NH₂)

1.
Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, Shandong Province, P. R. China; Key Laboratory for Supramolecular Structure and Materials of the Ministry of Education, Jilin University, Changchun 130012, P. R. China

Received Date: 11 October 2007
Available Online: 27 February 2008

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.
- Germylenoid H2C=GeLiCl; RH(R=F, OH, NH2); Insertion reaction; DFT; QCISD
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沈阳化工大学材料科学与工程学院沈阳 110142

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Insertion Reactions of the Germylenoid H2C=GeLiCl with RH(R=F, OH, NH2)

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通讯作者: 陈斌, bchen63@163.com

Insertion Reactions of the Germylenoid H₂C=GeLiCl with RH(R=F, OH, NH₂)