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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2006,Vol.22>> Issue(06)>> 653-656     doi: 10.1016/S1872-1508(06)60024-7         中文摘要
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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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.

Keywords: Unsaturated silylenoid H2C=SiNaF   DFT   Isomerization  
Received: 2005-10-26 Accepted: 2005-12-16 Publication Date (Web): 2006-05-31
Corresponding Authors: LI Wen-Zuo Email: liwenzuo2004@126.com


Cite this article: LI Wen-Zuo;GONG Bao-An;CHENG Jian-Bo. DFT Study on the Unsaturated Silylenoid H2C=SiNaF[J]. Acta Phys. -Chim. Sin., 2006,22 (06): 653-656.    doi: 10.1016/S1872-1508(06)60024-7
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