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Acta Phys. Chim. Sin.  2006, Vol. 22 Issue (06): 653-656    DOI: 10.1016/S1872-1508(06)60024-7
Article     
DFT Study on the Unsaturated Silylenoid H2C=SiNaF
LI Wen-Zuo;GONG Bao-An;CHENG Jian-Bo
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
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Abstract  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.

Key wordsUnsaturated silylenoid H2C=SiNaF      DFT      Isomerization     
Received: 26 October 2005      Published: 31 May 2006
Corresponding Authors: LI Wen-Zuo     E-mail: liwenzuo2004@126.com
Cite this article:

LI Wen-Zuo;GONG Bao-An;CHENG Jian-Bo. DFT Study on the Unsaturated Silylenoid H2C=SiNaF. Acta Phys. Chim. Sin., 2006, 22(06): 653-656.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.1016/S1872-1508(06)60024-7     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2006/V22/I06/653

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