Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessment
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2744-8 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2744-8 | ||
| 245 | 0 | 0 | |a Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessment |h [Elektronische Daten] |c [Mei Zhang, Xueying Zhang, Lingpeng Meng, Qingzhong Li, Xiaoyan Li] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Dissociation energy |2 nationallicence | |
| 690 | 7 | |a Sandwich compounds |2 nationallicence | |
| 690 | 7 | |a Topological analysis of electron density |2 nationallicence | |
| 700 | 1 | |a Zhang |D Mei |u College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China |4 aut | |
| 700 | 1 | |a Zhang |D Xueying |u College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China |4 aut | |
| 700 | 1 | |a Meng |D Lingpeng |u College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China |4 aut | |
| 700 | 1 | |a Li |D Qingzhong |u The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, 264005, Yantai, China |4 aut | |
| 700 | 1 | |a Li |D Xiaoyan |u College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-8 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2744-8 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2744-8 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Mei |u College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Xueying |u College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Meng |D Lingpeng |u College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Qingzhong |u The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, 264005, Yantai, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Xiaoyan |u College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, 050024, Shijiazhuang, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-8 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | ||