TY - JOUR
T1 - Spin-orbite effects on the aromaticity of the Re3X 92- (X = CI, Br) cluster ions
AU - Alvarado-Soto, Leonor
AU - Ramírez-Tagle, Rodrigo
AU - Arratia-Pérez, Ramiro
N1 - Copyright:
Copyright 2009 Elsevier B.V., All rights reserved.
PY - 2009/3/5
Y1 - 2009/3/5
N2 - In our recent article (Chem. Phys. Lett. 2008, 467, 94-96), we reported the aromaticity via NICS calculations of the neutral Re3Cl9 and Re3Br9 clusters. Spin-orbit effects decrease their aromaticity due to the fact that the 5d3/2 spinors are mostly occupied and are more contracted than the scalar 5d orbitals. Here, we report that the title anions are also aromatic but, oppositely, spin-orbit effects increase the clusters' aromaticity due to the fact that the 5d3/2 spinors are now being populated and are more expanded than the scalar 5d orbital. All the clusters discussed here have larger induced diatropic ring currents than benzene.
AB - In our recent article (Chem. Phys. Lett. 2008, 467, 94-96), we reported the aromaticity via NICS calculations of the neutral Re3Cl9 and Re3Br9 clusters. Spin-orbit effects decrease their aromaticity due to the fact that the 5d3/2 spinors are mostly occupied and are more contracted than the scalar 5d orbitals. Here, we report that the title anions are also aromatic but, oppositely, spin-orbit effects increase the clusters' aromaticity due to the fact that the 5d3/2 spinors are now being populated and are more expanded than the scalar 5d orbital. All the clusters discussed here have larger induced diatropic ring currents than benzene.
UR - http://www.scopus.com/inward/record.url?scp=63849145496&partnerID=8YFLogxK
U2 - 10.1021/jp8100909
DO - 10.1021/jp8100909
M3 - Article
C2 - 19209896
AN - SCOPUS:63849145496
SN - 1089-5639
VL - 113
SP - 1671
EP - 1673
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 9
ER -