引用本文:
张晓清, 贾建峰, 武海顺, 裴晓琴. 羰基硼化合物(BCO)n(n==1～12)的理论研究[J]. 物理化学学报,
2006, 22(06): 684-690.
doi:
10.1016/S1872-1508(06)60027-2
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
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
羰基硼化合物(BCO)n(n==1～12)的理论研究
摘要:
运用HF/3-21G方法和密度泛函理论(DFT)的B3LYP/6-31G*方法, 对羰基硼化合物(BCO)n(n=1~12)的各种可能结构进行了优化, 对在B3LYP/6-31G*水平上得到的几何构型、电子态、结合能、振动频率、核独立化学位移(NICS)、能量二次差分和热力学性质进行了理论研究, 得到了(BCO)n(n=1~12)结构的稳定性信息. 十二种基态结构都是端配位(μ1-CO), (BCO)n(n=1~3, 5, 6) 的基态是线型或平面结构, (BCO)n(n=4, 7~12)的基态是笼状结构; B—C平均键能呈现奇偶交替现象, 偶数的结构比奇数稳定; 能量二次差分得到同样的结论；羰基的振动频率与实验值非常吻合; 热力学性质的研究对实验具有重要的指导意义.
English
Theory Investigation of (BCO)n(n=1～12)
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.
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