Is NICS a reliable aromaticity index for transition metal clusters?
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| 003 | CHVBK | ||
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1617-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1617-7 | ||
| 100 | 1 | |a Foroutan-Nejad |D Cina |u CEITEC - Central European Institute of Technology, Masaryk University, Kamenice 5/A4, 625 00, Brno, Czech Republic |4 aut | |
| 245 | 1 | 0 | |a Is NICS a reliable aromaticity index for transition metal clusters? |h [Elektronische Daten] |c [Cina Foroutan-Nejad] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Aromaticity |2 nationallicence | |
| 690 | 7 | |a Magnetizability |2 nationallicence | |
| 690 | 7 | |a Current density |2 nationallicence | |
| 690 | 7 | |a Transition metals |2 nationallicence | |
| 690 | 7 | |a QTAIM |2 nationallicence | |
| 690 | 7 | |a NICS |2 nationallicence | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/2(2015-02-01), 1-9 |x 1432-881X |q 134:2<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1617-7 |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/s00214-015-1617-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 100 |E 1- |a Foroutan-Nejad |D Cina |u CEITEC - Central European Institute of Technology, Masaryk University, Kamenice 5/A4, 625 00, Brno, Czech Republic |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/2(2015-02-01), 1-9 |x 1432-881X |q 134:2<1 |1 2015 |2 134 |o 214 | ||