%A ZHANG Xiao-Qing;JIA Jian-Feng;WU Hai-Shun;PEI Xiao-Qin
%T Theory Investigation of (BCO)_{n}(*n*=1～12)
%0 Journal Article
%D 2006
%J Acta Phys. -Chim. Sin.
%R 10.1016/S1872-1508(06)60027-2
%P 684-690
%V 22
%N 06
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_22854.shtml}
%8 2006-05-31
%X 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.