Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessment

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• 作者：Mei Zhang ; Xueying Zhang ; Lingpeng Meng ; Qingzhong Li…
• 关键词：Dissociation energy ; Sandwich compounds ; Topological analysis of electron density
• 刊名：Journal of Molecular Modeling
• 出版年：2015
• 出版时间：August 2015
• 年：2015
• 卷：21
• 期：8
• 全文大小：575 KB
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• 作者单位：Mei Zhang (1) (2)
  Xueying Zhang (1)
  Lingpeng Meng (1) (2)
  Qingzhong Li (3)
  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
  3. The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, Yantai, 264005, 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 viability and properties of double- (Cp2M) and triple-decker (Cp3M2) sandwiches formed from half-sandwiches (CpM, Cp-?C5H5; M-?Li, Na, K, Be, Mg, Ca, Fe, Co, Ni, Cu, and Zn) are discussed based on the geometry, energy, HOMO-LUMO gap, and topological properties. The calculated results show that the alkali metals and transitional metals (Fe, Co, Ni) with more unpaired electron are more inclined to form high-symmetry sandwich complexes than the alkaline earth metals. The Cp2M and Cp3M2 symmetries for M-?Cu and Zn are low. In Cp2M and Cp3M2, the electrostatic and π orbital interactions are dominant. For Cp3M2, the contributions of orbital interaction to the total M-C interaction and of σ-type interaction to the orbital interaction are larger than those in Cp2M. The nature of the M-C bond is well correlated to its bond length. The shorter the M-C bond, the more covalent it is.