Metal–metal bonding and aromaticity in [M2(NHCHNH)3]2 (μ-E)2 (E᾿ O, S; M᾿ Nb, Mo, Tc, Ru, Rh)
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- 作者：Xiuli Yan ; Lingpeng Meng ; Zheng Sun ; Xiaoyan Li
- 关键词：Metal–metal bond ; Aromaticity ; Topological analysis of electron density
- 刊名：Journal of Molecular Modeling
- 出版年：2016
- 出版时间：February 2016
- 年：2016
- 卷：22
- 期：2
- 全文大小：818 KB
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Lingpeng Meng (1) (2)
Zheng Sun (1) (2)
Xiaoyan Li (1) (2)
1. College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, Shijiazhuang, 050024, China
2. Key Laboratory of Inorganic Nano-Materials of Hebei Province, Shijiazhuang, 050024, China - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Computer Applications in Chemistry
Biomedicine
Molecular Medicine
Health Informatics and Administration
Life Sciences
Computer Application in Life Sciences - 出版者：Springer Berlin / Heidelberg
- ISSN：0948-5023
文摘
The nature of M–M bonding and aromaticity of [M2(NHCHNH)3]2(μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh) was investigated using atoms in molecules (AIM) theory, electron localization function (ELF), natural bond orbital (NBO) and molecular orbital analysis. These analyses led to the following main conclusions: in [M2(NHCHNH)3]2(μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh), the Nb–Nb, Ru–Ru, and Rh–Rh bonds belong to “metallic” bonds, whereas Mo–Mo and Tc–Tc drifted toward the “dative” side; all these bonds are partially covalent in character. The Nb–Nb, Mo–Mo, and Tc–Tc bonds are stronger than Ru–Ru and Rh–Rh bonds. The M–M bonds in [M2(NHCHNH)3]2(μ-S)2 are stronger than those in [M2(NHCHNH)3]2(μ-O)2 for M = Nb, Mo, Tc, and Ru. The NICS(1)ZZ values show that all of the studied molecules, except [Ru2(NHCHNH)3]2(μ-O)2, are aromaticity molecules. O-bridged compounds have more aromaticity than S-bridged compounds.