{ "dc.contributor.author": "Islas, Rafael" , "dc.contributor.author": "Poater i Teixidor, Jordi" , "dc.contributor.author": "Solà i Puig, Miquel" , "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 (versió paper)" , "dc.identifier.issn": "1520-6041 (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/10191" , "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": "MICINN/PN 2012-2014/CTQ2011-23156" , "dc.relation": "MICINN/PN 2012-2014/CTQ2011-25086" , "dc.relation": "AGAUR/2009-2014/2009 SGR-637" , "dc.relation": "AGAUR/2009-2014/2009 SGR-528" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.1021/om500119c" , "dc.relation.ispartof": "© Organometallics, 2014, vol. 33, p. 1762-1773" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Compostos organometàl·lics" , "dc.subject": "Organometallic compounds" , "dc.subject": "Aromaticitat (Química)" , "dc.subject": "Aromaticity (Chemistry)" , "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.relation.projectID": "info:eu-repo/grantAgreement/EC/FP7/247671" , "dc.type.version": "info:eu-repo/semantics/publishedVersion" , "dc.identifier.doi": "http://dx.doi.org/10.1021/om500119c" , "dc.identifier.idgrec": "020307" , "dc.contributor.funder": "Ministerio de Ciencia e Innovación (Espanya)" , "dc.contributor.funder": "Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recerca" }