s-Block metallabenzene: aromaticity and hydrogen adsorption
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| 024 | 7 | 0 | |a 10.1007/s00894-014-2552-6 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-014-2552-6 | ||
| 245 | 0 | 0 | |a s-Block metallabenzene: aromaticity and hydrogen adsorption |h [Elektronische Daten] |c [Rafał Roszak, Szczepan Roszak] |
| 520 | 3 | |a Second group metal dimers can replace the carbon atom in benzene to form metallabenzene (C5H6M2) compounds. These complexes possess some aromatic character and promising hydrogen adsorption properties. In this study, we investigated the aromatic character of these compounds using aromaticity indices and molecular orbital analysis. To determine the nature of interactions between hydrogen and the metallic center, variation-perturbational decomposition of interaction energy was applied together with ETS-NOCV analysis. The results obtained suggest that the aromatic character comes from three π orbitals located mainly on the C5H5 − fragment. The high hydrogen adsorption energy (up to 6.5kcalmol−1) results from two types of interaction. In C5H6Be2, adsorption is controlled by interactions between the empty metal orbital and the σ orbital of the hydrogen molecule (Kubas interaction) together with corresponding back-donation interactions. Other C5H6M2 compounds adsorb H2 due to Kubas interactions enhanced by H2-π interactions. Graphical Abstract First π orbital in C5H6Be2 | |
| 540 | |a The Author(s), 2015 | ||
| 690 | 7 | |a Metallabenzene |2 nationallicence | |
| 690 | 7 | |a Metallaromaticity |2 nationallicence | |
| 690 | 7 | |a Kubas interactions |2 nationallicence | |
| 690 | 7 | |a Hydrogen adsorption |2 nationallicence | |
| 690 | 7 | |a Hydrogen storage |2 nationallicence | |
| 700 | 1 | |a Roszak |D Rafał |u Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370, Wroclaw, Poland |4 aut | |
| 700 | 1 | |a Roszak |D Szczepan |u Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370, Wroclaw, Poland |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/2(2015-02-01), 1-18 |x 1610-2940 |q 21:2<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-014-2552-6 |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/s00894-014-2552-6 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Roszak |D Rafał |u Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370, Wroclaw, Poland |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Roszak |D Szczepan |u Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370, Wroclaw, Poland |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/2(2015-02-01), 1-18 |x 1610-2940 |q 21:2<1 |1 2015 |2 21 |o 894 | ||