caa a22 4500 605512825 CHVBK 20210128100657.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2744-8 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2744-8 Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessment [Elektronische Daten] [Mei Zhang, Xueying Zhang, Lingpeng Meng, Qingzhong Li, Xiaoyan Li] 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. Springer-Verlag Berlin Heidelberg, 2015 Dissociation energy nationallicence Sandwich compounds nationallicence Topological analysis of electron density nationallicence Zhang Mei College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China aut Zhang Xueying College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China aut Meng Lingpeng College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China aut Li Qingzhong The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, 264005, Yantai, China aut Li Xiaoyan College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-8 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2744-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2744-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhang Mei College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China aut NATIONALLICENCE 700 1- Zhang Xueying College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China aut NATIONALLICENCE 700 1- Meng Lingpeng College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China aut NATIONALLICENCE 700 1- Li Qingzhong The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, 264005, Yantai, China aut NATIONALLICENCE 700 1- Li Xiaoyan College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-8 1610-2940 21:8<1 2015 21 894