物理化学学报 >> 1989, Vol. 5 >> Issue (01): 15-19.doi: 10.3866/PKU.WHXB19890105

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[Co(H2O)4(NCS)2]·(18-C-6)配合物晶体的成键特性理论研究

蔡政亭;关大任;邓从豪;樊悦朋;张瑞勤   

  1. 山东大学理论化学研究室，济南；山东大学化学系; 山东大学物理系
  • 收稿日期:1987-04-25 修回日期:1987-11-20 发布日期:1989-02-15
  • 通讯作者:

Theoretical Study on Bonding in the Complex [Co(H2O)4(NCS)2]·(18-C-6)

Cai Zhengting;Guan Daren;Deng Conghao;Fan Yuepeng;Zhang Ruiqin   

  1. Theoretical Chemistry Laboratory, Shandong University, Jinan; Chemistry Department, Shandong University, Jinan; Department of Physics, Shandong University, Jinan
  • Received:1987-04-25 Revised:1987-11-20 Published:1989-02-15
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摘要： [Co(H_2O)_4(NCS)_2]·(18-C-6)是本文作者之一最近合成的新王冠醚配合物晶体。我们用CNDO/2方法计算了该配合物原子簇模型的电荷分布, Mulliken键级,电子态密度(DOS)等,研究其成键特性。结果表明, 该配合物中存在稳定的[Co(H_2O)_4(NCS)_2]·(18-C-6)集团, 配合单元[Co(H_2O)_4(NCS)_2]采取四根强度不同的氢键与(18-C-6)相结合, 并较好地解释了实验结果。

Abstract: The molecular and crystal structure of the new compound [Co(H_2O)_4(NCS)_2]_2. (18-Crown-6) has been reported in a preiours paper by one of us. The electronic structure of the same compound has been calculated using CNDO/2 method, and the results are reported in this paper. Some interesting results have been obtained. Calculated atomic net charge, Mulliken bond order, total and local density of states (TDOS and LDOS) for isolated and interacted systems have been given. It is shown that a coordinate unit is bonded to a 18-crown-6 molecule by four hydrogen bonds which have different strengthes. These results are in agreement with the experimental measurements. It is concluded that the hydrogen bond interaction in the coordinated units is of primary importance for the explanation of the stability of this coordination compound.