Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (11): 1811-1814.doi: 10.3866/PKU.WHXB20071130

• Note • Previous Articles     Next Articles

DFT Study on the Unsaturated Germylenoid H2C=GeLiCl

LI Wen-Zuo; TAN Hai-Na; XIAO Cui-Ping; GONG Bao-An; CHENG Jian-Bo   

  1. Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, Shandong Province, P. R. China; Key Laboratory for Supramolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012, P. R. China
  • Received:2007-05-21 Revised:2007-06-06 Published:2007-11-01
  • Contact: LI Wen-Zuo E-mail:liwenzuo@ytu.edu.cn

Abstract: The unsaturated germylenoid H2C=GeLiCl was studied by using the DFT method at the B3LYP/6-311G(d,p) level of theory. Geometry optimization calculations indicated that H2C=GeLiCl had three equilibrium configurations, in which the non-planar p-complex was lowest in energy and was the most stable structure. The transition states for isomerization reactions of H2C=GeLiCl were located and the energy barriers were calculated. For the most stable structure, the vibrational frequencies and infrared intensities had been predicted.

Key words: Unsaturated germylenoid H2C=GeLiCl, DFT, Isomerization

MSC2000: 

  • O641.12