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化学学报
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化学学报 ›› 2006, Vol. 64 ›› Issue (15): 1565-1569. 上一篇    下一篇

研究论文

羰基硼化合物B2n(CO)n (n＝1～6)的理论研究

张晓清, 贾建峰, 裴晓琴, 武海顺*   

  1. (山西师范大学化学与材料科学学院 临汾 041004)
  • 投稿日期:2005-11-19 修回日期:2006-03-10 发布日期:2006-08-14
  • 通讯作者: 武海顺

Theoretical Investigation of Boron Carbonyl Compounds B2n(CO)n (n＝1～6)

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

  1. (School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004)
  • Received:2005-11-19 Revised:2006-03-10 Published:2006-08-14
  • Contact: WU Hai-Shun

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运用密度泛函理论(DFT)的B3LYP/6-31G*方法, 对羰基硼化合物B2n(CO)n (n＝1～6)各种可能的结构进行了优化,对它们的几何构型、电子态、振动频率、核独立化学位移(NICS)和B2CO的分子轨道进行了理论研究, 得到了B2n(CO)n (n＝1～6)结构的稳定性信息. 在它们的基态结构中, 羰基的配位方式是端配位(μ1-CO), B2n(CO)n (n＝1～5)的基态构型是线形或平面结构, B12(CO)6的基态构型则较为复杂. B2n(CO)n (n＝1～3)的基态是三重态, B2n(CO)n (n＝4～6)的基态是单重态. 振动频率和轨道的研究为实验提供了重要的理论依据.

关键词: 羰基硼化合物, 密度泛函理论(DFT), 结构与稳定性

The structures of B2n(CO)n (n＝1～6) compounds were studied by B3LYP with basis set of B3LYP/6-31G*. By discussing the geometries, electron structures, vibrational frequencies, nucleus independent chemical shifts (NICS) of the most stable structures and B2CO molecule orbital, we got the stable information of B2n(CO)n (n＝1～6) compounds. Among all of the ground states structures, the ground states of B2n(CO)n (n＝1～5) are linear or planar, B12(CO)6 is appreciably intricate, and the carbonyls of ground state B2n(CO)n (n＝1～6) are μ1-CO. The ground state structures of B2n(CO)n (n＝1～3) are triplet, and the ground state structures of B2n(CO)n (n＝4～6) are singlet. The analyses of the vibrational spectra and molecule orbital provide some important direction on the experiment.

Key words: carbonyl boron compound, density functional theory (DFT), structure and stability