dc.creator | Ayala Espinar, Regla | es |
dc.creator | Carmona Guzmán, Ernesto | es |
dc.creator | Galindo del Pozo, Agustín | es |
dc.date.accessioned | 2019-07-12T15:15:33Z | |
dc.date.available | 2019-07-12T15:15:33Z | |
dc.date.issued | 2018 | |
dc.identifier.citation | Ayala Espinar, R., Carmona Guzmán, E. y Galindo del Pozo, A. (2018). The dizinc bond as a ligand: A computational study of elongated dizinc bonds. Inorganica Chimica Acta, 470, 197-205. | |
dc.identifier.issn | 0020-1693 | es |
dc.identifier.issn | 1873-3255 | es |
dc.identifier.uri | https://hdl.handle.net/11441/88041 | |
dc.description.abstract | Following the synthesis of [Zn 2 (η 2 -C 5 Me 5 ) 2 ] (in short [Zn 2 Cp ∗ 2 ]) many complexes of the directly bonded Zn-Zn unit were prepared and characterized, leading to the recognition of an isolobal analogy between the Zn-Zn bond and the molecule of dihydrogen. Prompted by these results, we have investigated η 2 -Zn 2 -coordination of [Zn 2 Cp 2 ] and [Zn 2 Ph 2 ] (Cp = C 5 H 5 , Ph = C 6 H 5 ) to several selected transition metal fragments and report herein the results of a QTAIM study of complexes [(ZnR) 2 Fe(CO) 4 ], [(η 2 -Zn 2 R 2 )M(CO) 5 ] and [(η 2 -Zn 2 R 2 )Pd(PR′ 3 ) 2 ] (for R = Cp, Ph; M = Cr, Mo, W; and R′ = F, H, Me). A decrease of ρ BCP , ∇ 2 ρ BCP and delocalization indexes δ(Zn,Zn), relative to corresponding values in the parent molecules of [Zn 2 Cp 2 ] and [Zn 2 Ph 2 ], accompanied dizinc coordination. In most cases the computed δ(Zn,Zn) parameters were indicative of significant electron density sharing between the two Zn atoms. Nevertheless, the interaction with [Fe(CO) 4 ] resulted in oxidative cleavage of the coordinated Zn-Zn bond, due to high π backdonation to the σ∗ Zn 2 MO as deduced from the δ(M,O CO ) index. The Zn-Zn bond critical points identified in our study are discussed. The computed Zn-Zn contacts concentrate in the range 2.44–2.58 Å, and we propose that this interval corresponds to elongated dizinc bonds. | es |
dc.description.sponsorship | Junta de Andalucía FQM-7079, FQM-282 | es |
dc.description.sponsorship | Ministerio de Ciencia e Innovación CTQ2011-25932 | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | Elsevier | es |
dc.relation.ispartof | Inorganica Chimica Acta, 470, 197-205. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.subject | Cyclopentadienyl | es |
dc.subject | DFT | es |
dc.subject | Dizinc | es |
dc.subject | Organometallic complexes | es |
dc.subject | QTAIM | es |
dc.subject | Zinc | es |
dc.title | The dizinc bond as a ligand: A computational study of elongated dizinc bonds | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/submittedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Inorgánica | es |
dc.relation.projectID | FQM-7079 | es |
dc.relation.projectID | FQM-282 | es |
dc.relation.projectID | CTQ2011-25932 | es |
dc.relation.publisherversion | http://dx.doi.org/10.1016/j.ica.2017.06.008 | es |
dc.identifier.doi | 10.1016/j.ica.2017.06.008 | es |
idus.format.extent | 26 p. | es |
dc.journaltitle | Inorganica Chimica Acta | es |
dc.publication.volumen | 470 | es |
dc.publication.initialPage | 197 | es |
dc.publication.endPage | 205 | es |