Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (06): 684-690.doi: 10.1016/S1872-1508(06)60027-2

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Theory Investigation of (BCO)n(n=1~12)

ZHANG Xiao-Qing;JIA Jian-Feng;WU Hai-Shun;PEI Xiao-Qin   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, P. R. China
  • Received:2005-11-21 Revised:2006-02-08 Published:2006-05-31
  • Contact: WU Hai-Shun E-mail:wuhs@mail.sxtu.edu.cn

Abstract: The structures of the (BCO)n(n=1~12) compounds were studied by HF(Hartree-Fock)/3-21G and B3LYP of density functional theory (DFT) with a basis set of 6-31G*. By discussing the geometries, electron structures, vibrational frequencies, B—C average bonding energies, nucleus independent chemical shifts (NICS), and energy secondary differences of the most stable structures at the B3LYP/6-31G* level, the stability information of the (BCO)n(n=1~12) compounds was obtained. The carbonyls of ground state of the (BCO)n(n=1~12) are μ1-CO. The most stable structures are linear or planar for the compounds (BCO)n(n=1~3, 5, 6), and polyhedron cages for (BCO)n(n=4, 7~12). Analyses of the B—C average binding energies and energy secondary differences of the most stable structures at the B3LYP/6-31G* level provides theoretic interpretation for experiment results.

Key words: Density functional theory, Structure and stability, Nucleus-independent chemical shift, Binding energy, Energy secondary differences