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  4. Implications of Symmetry Rules for the Aromaticity of Inorganic Clusters
 
conference paper

Implications of Symmetry Rules for the Aromaticity of Inorganic Clusters

Corminboeuf, Clemence  
•
King, R. Bruce
•
Schleyer, Paul v R.
2005
Abstracts, 37th Middle Atlantic Regional Meeting of the American Chemical Society, New Brunswick, NJ, United States, May 22-25, 2005

Isoelectronic clusters with the same basic cage structures may exhibit surprisingly different magnetic properties. For instance, nucleus-independent chem. shift (NICS) values, computed at cluster centers, may range considerably in magnitude and even change from diatropic to paratropic. The same is true for dissected canonical MO contributions to the total NICS values, computed by the GIAO method. Thus, HOMO-NICS values are paratropic only if the HOMO->LUMO rotational transition is allowed by symmetry selection rules derived from group theory. High symmetry inorg. cages are likely to exhibit spherical aromaticity if the HOMO->LUMO rotational transition is forbidden by these symmetry rules. Otherwise, inorg. clusters will exhibit paratropicity if this is not weakened by the insufficient overlap between the HOMO and the rotated LUMO and by a very appreciable energy difference between them. Larger cages, such a Au20 (Td), with many electrons and bonding MOs, are expected to be diatropic. [on SciFinder (R)]

  • Details
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Type
conference paper
Author(s)
Corminboeuf, Clemence  
King, R. Bruce
Schleyer, Paul v R.
Date Issued

2005

Published in
Abstracts, 37th Middle Atlantic Regional Meeting of the American Chemical Society, New Brunswick, NJ, United States, May 22-25, 2005
Start page

GENE

End page

609

Note

Center for Computational Chemistry, Department of Chemistry,University of Georgia,Athens,GA,USA.

Conference; Meeting Abstract

written in English.

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
LCMD  
Available on Infoscience
October 22, 2007
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/13180
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