On the stability of the RuCl2(triphenylphosphine)(2)(amine) complexes: Ligand substituent effects of cyclic and acyclic amines

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dc.contributor.authorViana, Rommel B.
dc.contributor.authorSouza, Aguinaldo Robinson de [UNESP]
dc.contributor.authorLima-Neto, Benedito S.
dc.contributor.authorSilva, Alberico B. F. da
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2015-03-18T15:53:59Z
dc.date.available2015-03-18T15:53:59Z
dc.date.issued2014-10-15
dc.description.abstractIn this investigation we applied the Density Functional Theory to understand the substituent effects of cyclic and acyclic amines on the stability of RuCl2(PPh3)(2)(amine) complexes. In order to evaluate the relative stability of each complex, we analyzed five conformations considering different positions of the chlorine atoms and the triphenylphosphine ligand: a cis-cis (1), a trans-trans (2), a trans-cis (3), a cis-cis (4) and a cis-trans configuration (5). In addition, eight different amine ligands were considered: two acyclic (ammonia and trimethylamine), two cyclic aliphatic (piperidine and pyrrolidine) and four aromatic amine ligands (pyridine, pyrazine, pyrimidine and pyridazine). All the structures presented a square pyramid geometry, and in all systems the stereoisomer 3 is the most stable arrangement among the five isomers. Among the complexes with cyclic aliphatic amine ligands, the energy gap between arrangements 2 and 3 are the most sensitive to the substituent change. Furthermore, when it is considered the replacement by an aromatic amine, there are a large decrease in the energy difference between the arrangements 2 and 3. (C) 2014 Elsevier Ltd. All rights reserved.en
dc.description.affiliationUniv Sao Paulo, Inst Quim Sao Carlos, Sao Carlos, SP, Brazil
dc.description.affiliationUniv Estadual Paulista, Dept Quim, Fac Ciencias Bauru, Bauru, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Dept Quim, Fac Ciencias Bauru, Bauru, SP, Brazil
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipIdFAPESP: 12/19175-2
dc.format.extent661-667
dc.identifierhttp://dx.doi.org/10.1016/j.poly.2014.07.028
dc.identifier.citationPolyhedron. Oxford: Pergamon-elsevier Science Ltd, v. 81, p. 661-667, 2014.
dc.identifier.doi10.1016/j.poly.2014.07.028
dc.identifier.issn0277-5387
dc.identifier.lattes4167514050938821
dc.identifier.urihttp://hdl.handle.net/11449/116715
dc.identifier.wosWOS:000343339600084
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofPolyhedron
dc.relation.ispartofjcr2.067
dc.relation.ispartofsjr0,472
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectRuthenium complexesen
dc.subjectNBOen
dc.subjectReactivityen
dc.subjectCharge distributionen
dc.subjectVibrational frequenciesen
dc.titleOn the stability of the RuCl2(triphenylphosphine)(2)(amine) complexes: Ligand substituent effects of cyclic and acyclic aminesen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.author.lattes4167514050938821[2]
unesp.author.orcid0000-0002-4336-677X[1]
unesp.author.orcid0000-0003-2373-267X[2]
unesp.campusUniversidade Estadual Paulista (Unesp), Faculdade de Ciências, Baurupt
unesp.departmentQuímica - FCpt

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