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The Cu 7 Sc Cluster is a Stable σ‐Aromatic Seven‐Membered Ring

The Cu 7 Sc Cluster is a Stable σ‐Aromatic Seven‐Membered Ring Density functional theory calculations demonstrate that the global minimum of the Cu7Sc potential energy surface is a seven‐membered ring of copper atoms with scandium in its center, yielding a planar D7h structure. Nucleus‐independent chemical shifts (NICS(1)zz and NICS(2)zz) show that this cluster has aromatic character, which is consistent with the number of 4s electrons of copper and scandium plus the 3d electrons of scandium satisfying Hückel’s rule. According to a canonical MO decomposition of NICS(1)zz and NICS(2)zz, the MOs consisting of the 4s atomic orbitals are mainly responsible for the aromatic behavior of the cluster. The electron localizability indicator (ELI–D) and its canonical MO decomposition (partial ELI–D) suggest that a localized basin is formed in Cu7Sc by the copper atoms whereas the two circular localized domains are situated below and above the ring. The planar Cu7Sc cluster can thus be considered as a σ‐aromatic species. These findings agree with the phenomenological shell model. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png ChemPhysChem Wiley

The Cu 7 Sc Cluster is a Stable σ‐Aromatic Seven‐Membered Ring

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References (37)

Publisher
Wiley
Copyright
Copyright © 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
ISSN
1439-4235
eISSN
1439-7641
DOI
10.1002/cphc.200700752
pmid
18386263
Publisher site
See Article on Publisher Site

Abstract

Density functional theory calculations demonstrate that the global minimum of the Cu7Sc potential energy surface is a seven‐membered ring of copper atoms with scandium in its center, yielding a planar D7h structure. Nucleus‐independent chemical shifts (NICS(1)zz and NICS(2)zz) show that this cluster has aromatic character, which is consistent with the number of 4s electrons of copper and scandium plus the 3d electrons of scandium satisfying Hückel’s rule. According to a canonical MO decomposition of NICS(1)zz and NICS(2)zz, the MOs consisting of the 4s atomic orbitals are mainly responsible for the aromatic behavior of the cluster. The electron localizability indicator (ELI–D) and its canonical MO decomposition (partial ELI–D) suggest that a localized basin is formed in Cu7Sc by the copper atoms whereas the two circular localized domains are situated below and above the ring. The planar Cu7Sc cluster can thus be considered as a σ‐aromatic species. These findings agree with the phenomenological shell model.

Journal

ChemPhysChemWiley

Published: Apr 21, 2008

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