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Citation: ZHANG Xiao-Qing, JIA Jian-Feng, WU Hai-Shun, PEI Xiao-Qin. Theory Investigation of (BCO)_n(n=1～12)[J]. Acta Physico-Chimica Sinica, ;2006, 22(06): 684-690. doi: 10.1016/S1872-1508(06)60027-2 shu

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

1.
School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, P. R. China

Received Date: 21 November 2005
Available Online: 31 May 2006

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.
- Density functional theory;Structure and stability;Nucleus-independent chemical shift;Binding energy;Energy secondary differences
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沈阳化工大学材料科学与工程学院沈阳 110142

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