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

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 binding energies, nucleus independent chemical shifts (NICS), and energy secondary differences of the most stable structures at the B3LYP/6-31G* level, the stable 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, 2, 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 provide some theoretic interpretation for experimental results.