caa a22 4500 605488452 CHVBK 20210128100455.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00214-015-1617-7 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1617-7 Foroutan-Nejad Cina CEITEC - Central European Institute of Technology, Masaryk University, Kamenice 5/A4, 625 00, Brno, Czech Republic aut Is NICS a reliable aromaticity index for transition metal clusters? [Elektronische Daten] [Cina Foroutan-Nejad] In the present account the nature of aromaticity/antiaromaticity of fourteen metallic complexes/clusters are reexamined. These species were classified as aromatic by means of different nucleus independent chemical shift (NICS) based approaches, previously. Visualization of the current density and magnetizability of atomic basins reveals that none of the studied systems are magnetic aromatic, i.e. sustain diamagnetic ring current. It is demonstrated that negative NICS values near the ring plane of the studied molecules originates from remarkably strong local paramagnetic current around their transition metal atom nuclei. This phenomenon has been observed only for Sc3 − all-metal cluster but current study demonstrates that the influence of the local paramagnetic currents around transition metal atoms on NICS is a general phenomenon that must be carefully considered prior to classification of the metallic systems as aromatic. Furthermore, this study suggests that NICS is not a reliable aromaticity index for transition-metal clusters/molecules. Springer-Verlag Berlin Heidelberg, 2015 Aromaticity nationallicence Magnetizability nationallicence Current density nationallicence Transition metals nationallicence QTAIM nationallicence NICS nationallicence Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-9 1432-881X 134:2<1 2015 134 214 https://doi.org/10.1007/s00214-015-1617-7 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/s00214-015-1617-7 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Foroutan-Nejad Cina CEITEC - Central European Institute of Technology, Masaryk University, Kamenice 5/A4, 625 00, Brno, Czech Republic aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-9 1432-881X 134:2<1 2015 134 214