DUGiDocsAnalysis of the relative stabilities of ortho, meta, and para MClY(XC 4H4)(PH3)2 heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)
dc.contributor.author
dc.date.accessioned
2015-10-28T07:24:25Z
dc.date.available
2015-10-28T07:24:25Z
dc.date.issued
2013-09-09
dc.identifier.issn
0276-7333
dc.identifier.uri
dc.description.abstract
Density functional theory calculations of the relative stabilities of the ortho, meta, and para MClY(XC4H4)(PH3) 2 heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO) have been carried out. The ortho isomer is the most stable for X = P, irrespective of the metal M. For X = N and M = Ir, Rh the meta is the lowest-lying isomer, whereas for M = Ru, Os the ortho and meta isomers are almost degenerate. The electronic structure and chemical bonding have been investigated with energy decomposition analyses of the interaction energy between various fragments, to discuss the origin of the differences observed. The values of the multicenter index of aromaticity and nucleus-independent chemical shifts indicate that the heterometallabenzenes studied should be classified as aromatic or slightly aromatic
dc.description.sponsorship
We thank the following organizations for financial support: the Ministerio de Ciencia e Innovacion (MICINN, project numbers CTQ2011-23156/BQU, CTQ2011-23441/BQU, and CTQ2011-25086, Ramon y Cajal contract to J.P., and FPI fellowship to M.E.H.), the DIUE of the Generalitat de Catalunya (project numbers 2009SGR637, 2009SGR528, and XRQTC), and the FEDER fund (European Fund for Regional Development) for the grant UNGI08-4E-003. Excellent service by the Centre de Supercomputacio de Catalunya (CESCA) is gratefully acknowledged
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/
info:eu-repo/grantAgreement/MICINN//CTQ2011-23441/ES/NUEVOS ENFOQUES PARA EL ESTUDIO COMPUTACIONAL DE BIOMOLECULAS, INTERACCIONES DE ESPIN EN AGREGADOS METALICOS Y SISTEMAS MOLECULARES DE ALMACENAMIENTO DE HIDROGENO/
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/
AGAUR/2009-2014/2009 SGR-637
AGAUR/2009-2014/2009 SGR-528
dc.relation.isformatof
Reproducció digital del document publicat a: http://dx.doi.org/10.1021/om400629w
dc.relation.ispartof
© Organometallics, 2013, vol. 32, núm. 17, p. 4892-4903
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
Analysis of the relative stabilities of ortho, meta, and para MClY(XC 4H4)(PH3)2 heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
018134
dc.contributor.funder
dc.relation.ProjectAcronym
dc.identifier.eissn
1520-6041