引用本文:
蔡政亭, 关大任, 邓从豪, 樊悦朋, 张瑞勤. [Co(H2O)4(NCS)2]·(18-C-6)配合物晶体的成键特性理论研究[J]. 物理化学学报,
1989, 5(01): 15-19.
doi:
10.3866/PKU.WHXB19890105
Citation: Cai Zhengting, Guan Daren, Deng Conghao, Fan Yuepeng, Zhang Ruiqin. Theoretical Study on Bonding in the Complex [Co(H2O)4(NCS)2]·(18-C-6)[J]. Acta Physico-Chimica Sinica, 1989, 5(01): 15-19. doi: 10.3866/PKU.WHXB19890105
Citation: Cai Zhengting, Guan Daren, Deng Conghao, Fan Yuepeng, Zhang Ruiqin. Theoretical Study on Bonding in the Complex [Co(H2O)4(NCS)2]·(18-C-6)[J]. Acta Physico-Chimica Sinica, 1989, 5(01): 15-19. doi: 10.3866/PKU.WHXB19890105
[Co(H2O)4(NCS)2]·(18-C-6)配合物晶体的成键特性理论研究
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。
English
Theoretical Study on Bonding in the Complex [Co(H2O)4(NCS)2]·(18-C-6)
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.
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