Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (06): 653-656.doi: 10.1016/S1872-1508(06)60024-7

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DFT Study on the Unsaturated Silylenoid H2C=SiNaF

LI Wen-Zuo;GONG Bao-An;CHENG Jian-Bo   

  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:2005-10-26 Revised:2005-12-16 Published:2006-05-31
  • Contact: LI Wen-Zuo E-mail:liwenzuo2004@126.com

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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 words: Unsaturated silylenoid H2C=SiNaF, DFT, Isomerization