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dc.contributor.authorPonce de León Pintado, Jaime 
dc.contributor.authorInfante Blanco, Rebeca
dc.contributor.authorPérez Iglesias, María 
dc.contributor.authorEspinet Rubio, Pablo 
dc.date.accessioned2021-02-22T12:32:28Z
dc.date.available2021-02-22T12:32:28Z
dc.date.issued2020
dc.identifier.citationInorganic Chemistry, 2020, 59, 22, 16599–16610es
dc.identifier.issn0020-1669es
dc.identifier.urihttp://uvadoc.uva.es/handle/10324/45328
dc.descriptionProducción Científicaes
dc.description.abstractSix fluorinated PR2(biaryl) phosphines, Ln, with R = Ph, Cy and biaryl = C6H4–C6F5, C6F4–C6H5, C6F4–C6F5, have been prepared. Their [AuCl(Ln)] complexes and H congeners with PhJohnPhos or CyJohnPhos have been studied in order to examine the interactions that bring the distal aryl close to the Au–Cl bond region. X-ray, DFT structure optimization, QTAIM, and NCI methods allow for some understanding of the forces involved. The “no bond” noncovalent distal-aryl/Au–Cl weak interactions are produced at forced short distances achieved under intramolecular structural ligand pressure. Enhanced vdW distal-aryl/Au interactions at “no bond” distances shorter than the sum of Au and C vdW radii and weaker distal-aryl/Cl interactions at “no bond” distances beyond the sum of Cl and C vdW radii counterbalance the unfavorable structural distortion of the free ligand, providing some extra stability of the molecule on the order of 2–10 kcal mol–1. The F substituents in the distal aryl induce shorter aryl distances to the Au–Cl zone, pointing overall to stronger π-aryl polarization as being mainly responsible for the NCIs with gold. The interactions in the C···Cl zone, where the distances are larger than the sum of vdW radii, contribute only about 5%, according to energy estimations using NBOs.es
dc.format.mimetypeapplication/pdfes
dc.language.isoenges
dc.publisherAmerican Chemical Societyes
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.titleFluorinated vs Nonfluorinated PR2(biaryl) Ligands and Their [AuCl(L)] Complexes: Synthesis, X-ray Structures, and Computational Study of Weak Interactions. Bond, No Bond, and Beyondes
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holder© 2020 American Chemical Societyes
dc.identifier.doi10.1021/acs.inorgchem.0c02513es
dc.relation.publisherversionhttps://pubs.acs.org/doi/10.1021/acs.inorgchem.0c02513es
dc.identifier.publicationfirstpage16599es
dc.identifier.publicationissue22es
dc.identifier.publicationlastpage16610es
dc.identifier.publicationtitleInorganic Chemistryes
dc.identifier.publicationvolume59es
dc.peerreviewedSIes
dc.description.projectMinisterio de Economía, Industria y Competitividad (Projects CTQ2016-80913-P and CTQ2017-89217-P)es
dc.description.projectJunta de Castilla y León (Projects VA051P17 and VA062G18)es
dc.description.projectMinisterio de Economía, Industria y Competitividad FPI scholarship (BES-2017-080726)es
dc.identifier.essn1520-510Xes
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.type.hasVersioninfo:eu-repo/semantics/acceptedVersiones
dc.subject.unesco23 Químicaes


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