caa a22 4500 605513449 CHVBK 20210128100700.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00894-014-2552-6 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2552-6 s-Block metallabenzene: aromaticity and hydrogen adsorption [Elektronische Daten] [Rafał Roszak, Szczepan Roszak] 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 The Author(s), 2015 Metallabenzene nationallicence Metallaromaticity nationallicence Kubas interactions nationallicence Hydrogen adsorption nationallicence Hydrogen storage nationallicence Roszak Rafał Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370, Wroclaw, Poland aut Roszak Szczepan Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370, Wroclaw, Poland aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-18 1610-2940 21:2<1 2015 21 894 https://doi.org/10.1007/s00894-014-2552-6 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/s00894-014-2552-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Roszak Rafał Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370, Wroclaw, Poland aut NATIONALLICENCE 700 1- Roszak Szczepan Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370, Wroclaw, Poland aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-18 1610-2940 21:2<1 2015 21 894