Spin-orbit effects on the aromaticity of the Re3Cl9 and Re3Br9 clusters

Alvarado-Soto, L; Ramirez-Tagle, R; Arratia-Perez, R

Abstract

Here, we report density functional calculations of the electronic structure and nuclear independent chemical shift (NICS) values of the Re3Cl9 and Re3Br9 clusters including scalar and spin-orbit relativistic effects (ADF + ZORA + SO). Our calculations have shown that both the clusters exhibit aromaticity and that spin-orbit effects decreases aromaticity due to the fact that the 5d3/2 spinors are mostly occupied and are more contracted than the scalar 5d orbitals. © 2008 Elsevier B.V. All rights reserved.

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Título según WOS: Spin-orbit effects on the aromaticity of the Re3Cl9 and Re3Br9 clusters
Título según SCOPUS: Spin-orbit effects on the aromaticity of the Re3Cl9 and Re3Br9 clusters
Título de la Revista: CHEMICAL PHYSICS LETTERS
Volumen: 467
Número: 01-mar
Editorial: Elsevier
Fecha de publicación: 2008
Página de inicio: 94
Página final: 96
Idioma: English
URL: http://www.scopus.com/inward/record.url?eid=2-s2.0-57049113721&partnerID=q2rCbXpz
DOI:

10.1016/j.cplett.2008.11.020

Notas: ISI, SCOPUS