Citation: LI Wen-Zuo, ZHU Hong-Jie, CHENG Jian-Bo, LI Qing-Zhong, NG Bao-An. Structures of the Triplet Silylenoid HB=SiLiF and Its Insertion Reactions with R—H(R=F, OH, NH₂)[J]. Acta Physico-Chimica Sinica, ;2010, 26(09): 2543-2548. doi: 10.3866/PKU.WHXB20100830 shu

Structures of the Triplet Silylenoid HB=SiLiF and Its Insertion Reactions with R—H(R=F, OH, NH₂)

1.
Chemistry and Biology College, Yantai University, Yantai 264005, Shandong Province, P. R. China

Received Date: 17 March 2010
Available Online: 29 June 2010
Fund Project: 山东省自然科学基金(ZR2009BQ006) (ZR2009BQ006)超分子结构与材料国家重点实验室(吉林大学)开放基金(SKLSSM200909) (吉林大学)开放基金(SKLSSM200909)烟台大学博士科研基金(HY05B30, HY05B36)资助项目 (HY05B30, HY05B36)

Density functional theory (DFT) and quadratic configuration interaction with single and double excitations (QCISD) methods were used to investigate the geometries of the triplet silylenoid HB=SiLiF as well as its insertion reactions with RH (R=F, OH, NH₂). The calculated results indicated that HB=SiLiF has three equilibrium structures wherein the four-membered ring structure had the lowest energy and it was the most stable structure. The mechanisms of the insertion reactions for HB=SiLiF with HF, H₂O, and NH₃ were identical. The QCISD/6-311++G(d,p)//B3LYP/ 6-311+G(d,p) calculated potential energy barriers of the three reactions were 124.85, 140.67, and 148.16 kJ·mol^-1, and the reaction heats for the three reactions were -2.22, 20.08, and 23.22 kJ·mol ^-1, respectively. Under the same conditions, the insertion reactions should occur easily according to the following order: H—F>H—OH>H—NH₂.
- Insertion reaction,
- Silylenoid HB=SiLiF,
- B3LYP,
- QCISD
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Structures of the Triplet Silylenoid HB=SiLiF and Its Insertion Reactions with R—H(R=F, OH, NH2)

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通讯作者: 陈斌, bchen63@163.com

Structures of the Triplet Silylenoid HB=SiLiF and Its Insertion Reactions with R—H(R=F, OH, NH₂)