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Citation: LI Wen-Zuo, NG Bao-An, CHENG Jian-Bo. DFT Study on the Unsaturated Silylenoid H₂C=SiNaF[J]. Acta Physico-Chimica Sinica, ;2006, 22(06): 653-656. doi: 10.1016/S1872-1508(06)60024-7 shu

DFT Study on the Unsaturated Silylenoid H₂C=SiNaF

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

Received Date: 26 October 2005
Available Online: 31 May 2006

The unsaturated silylenoid H2C=SiNaF was studied by using the DFT B3LYP method in conjunction with the 6-31+G(d, p) basis set. Geometry optimization calculations indicate that H2C=SiNaF has four equilibrium configurations, in which the p-complex has the lowest energy and is the most stable structure. Three transition states for isomerization reactions of H2C=SiNaF are located and the energy barriers are calculated. For the most stable one, vibrational frequencies and infrared intensities have been predicted.
- Unsaturated silylenoid H2C=SiNaF;DFT;Isomerization
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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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DFT Study on the Unsaturated Silylenoid H2C=SiNaF

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通讯作者: 陈斌, bchen63@163.com

DFT Study on the Unsaturated Silylenoid H₂C=SiNaF