Insertion Reactions of the Silylenoid H2C＝SiLiBr to RH (R＝F, OH, NH2)

Acta Chimica Sinica ›› 2009, Vol. 67 ›› Issue (8): 756-760. Previous Articles Next Articles

Original Articles

类硅烯H2C＝SiLiBr与RH (R＝F, OH, NH2)的插入反应

李文佐*,a 程建波*,a 宫宝安a 于健康a,b 孙家钟a,b

(a烟台大学化学生物理工学院烟台 264005)
(b吉林大学理论化学计算国家重点实验室长春 130012)

投稿日期:2008-01-23 修回日期:2008-10-10 发布日期:2009-04-28
通讯作者: 李文佐

Insertion Reactions of the Silylenoid H2C＝SiLiBr to RH (R＝F, OH, NH2)

Li, Wenzuo ^*,a Cheng, Jianbo ^*,a Gong, Baoan ^a Yu, Jiankang ^a,b Sun, Jiazhong ^a,b

(a Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005)
(b State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130021)

Received:2008-01-23 Revised:2008-10-10 Published:2009-04-28
Contact: Li, Wenzuo

Abstract

The insertion reactions of the silylenoid H2C＝SiLiBr to RH (R＝F, OH, NH2) were studied by 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 of theory. The calculated results indicate that the mechanisms of the insertion reactions of H2C＝SiLiBr to HF, H2O, and NH3 are 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 are 148.62, 164.42, and 165.07 kJ/mol, and the reaction energies for the three reactions are －69.63, －43.02, and －28.27 kJ/mol, respectively. Under the same situation, the insertion reactions should occur easily in the following order H—F＞H—OH＞H—NH2.

Key words: silylenoid H2C＝SiLiBr, RH (R＝F, OH, NH2), insertion reaction, DFT, QCISD

Cite this article

Wen-Zuo Li. Insertion Reactions of the Silylenoid H2C＝SiLiBr to RH (R＝F, OH, NH2)[J]. Acta Chimica Sinica, 2009, 67(8): 756-760.

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类硅烯H2C＝SiLiBr与RH (R＝F, OH, NH2)的插入反应

Insertion Reactions of the Silylenoid H2C＝SiLiBr to RH (R＝F, OH, NH2)

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