Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices
dc.contributor.author
dc.date.accessioned
2018-11-21T12:01:04Z
dc.date.available
2018-11-21T12:01:04Z
dc.date.issued
2011-02-01
dc.identifier.issn
0192-8651
dc.identifier.uri
dc.description.abstract
Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, Iringand multicenter indices (MCI), for a wide set of cyclic planar aromatic and nonaromatic molecules of different ring size. The results obtained using the recent iterative Hirshfeld scheme are compared with those derived from the classical Hirshfeld method and from Bader's quantum theory of atoms in molecules. For bonded atoms, all methods yield ESI values in very good agreement, especially for C-C interactions. In the case of nonbonded interactions, there are relevant deviations, particularly between fuzzy and QTAIM schemes. These discrepancies directly translate into significant differences in the values and the trends of the aromaticity indices. In particular, the chemically expected trends are more consistently found when using disjoint domains. Careful examination of the underlying effects reveals the different reasons why the aromaticity indices investigated give the expected results for binary divisions of 3D space
dc.description.sponsorship
M.S. is grateful for the nancial help furnished by the
Spanish MICINN Project No. CTQ2008-03077/BQU and by the Catalan DIUE
through project No. 2009SGR637
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Wiley
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2008-03077/ES/CLUSTERES METALICOS Y SEMIMETALICOS. ESTUDIOS DE AROMATICIDAD Y REACTIVIDAD/
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Versió postprint del document publicat a: https://doi.org/10.1002/jcc.21621
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© Journal of Computational Chemistry, 2011, vol. 32, núm. 3, p. 386-395
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Articles publicats (D-Q)
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Tots els drets reservats
dc.title
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
013751
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.relation.ProjectAcronym
dc.identifier.eissn
1096-987X