DUGiDocsAnalysis of the aromaticity of five-membered heterometallacycles containing Os, Ru, Rh, and Ir
dc.contributor.author
dc.date.accessioned
2015-03-24T12:51:48Z
dc.date.available
2015-03-24T12:51:48Z
dc.date.issued
2014
dc.identifier.issn
0276-7333
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dc.description.abstract
We study the molecular structure and aromaticity in a series of experimental and new in silico designed five-membered heterometallacycles with general formula M(XC3H3)(PH3)2, where M = OsH3, OsCl3, OsCl2, RuCl2, RhCl2 or IrCl2 and X = NH, O, S, CH-, or CH+. The electron delocalization of the five-membered rings in these complexes is analyzed using the induced magnetic field, NICS, and MCI descriptors of aromaticity. Our results indicate that the five-membered rings in all complexes with X = NH, O, S, and CH- have a low aromatic character denoted by nonintense diatropic behavior and low MCI values. Five-membered rings in complexes with X = CH+ are clearly paratropic and antiaromatic according to MCI values with the exception of M = OsCl 3. The reason for this exception is discussed
dc.description.sponsorship
The authors are grateful to the Research Executive Agency of the European Research Council for financial support through the PIRSES-GA-2009-247671 project of the FP7-PEOPLE-2009-IRSES program. R.I. thanks the same organization for the postdoctoral fellowship received from the same project. M.S. and J.P. are grateful to the Ministerio de Ciencia e Innovacion (MICINN, project numbers CTQ2011-23156/BQU and CTQ2011-25086), the Generalitat de Catalunya (project numbers 2009SGR637 and 2009SGR528, Xarxa de Referencia en Quimica Teorica i Computacional, and ICREA Academia 2009 prize for M.S.), and the FEDER fund (European Fund for Regional Development) for the grant UNGI08-4E-003. The Centre de Serveis Cientifics i Academics de Catalunya (CESCA) is acknowledged for a generous allocation of computer time
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//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/
AGAUR/2009-2014/2009 SGR-637
AGAUR/2009-2014/2009 SGR-528
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Reproducció digital del document publicat a: http://dx.doi.org/10.1021/om500119c
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© Organometallics, 2014, vol. 33, p. 1762-1773
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
Analysis of the aromaticity of five-membered heterometallacycles containing Os, Ru, Rh, and Ir
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.relation.projectID
info:eu-repo/grantAgreement/EC/FP7/247671/EU/Chemical bonding and aromaticity in novel inorganic and organometallic clusters/CANIOC
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
020307
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dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1520-6041