Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/69293
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dc.contributor.authorAzofra Mesa, Luis Miguelen_US
dc.contributor.authorVeenboer, Richard M. P.en_US
dc.contributor.authorFalivene, Lauraen_US
dc.contributor.authorVummaleti, Sai V. C.en_US
dc.contributor.authorPoater, Alberten_US
dc.contributor.authorNolan, Steven P.en_US
dc.contributor.authorCavallo, Luigien_US
dc.date.accessioned2020-01-23T13:48:34Z-
dc.date.available2020-01-23T13:48:34Z-
dc.date.issued2019en_US
dc.identifier.issn1463-9076en_US
dc.identifier.otherWoS-
dc.identifier.urihttp://hdl.handle.net/10553/69293-
dc.description.abstractA series of NHC-gold(i) (NHC = N-heterocyclic carbene) complexes has been studied by DFT calculations, enabling comparison of electronic and NMR behaviour with related protonated and free NHC molecules. Based on calculations, the NMR resonances of the carbenic C-2 carbon atom in [Au(NHC)(Cl)] and [NHC(H)][Cl] exhibit increased shielding when compared to the free N-heterocyclic carbenes by an average of 46.6 +/- 2.2 and 73.7 +/- 4.3 ppm, respectively. A similar trend is observed when analysing the paramagnetic term of the magnetic shielding tensor. Although gold(i) and proton are considered isolobal fragments, imidazolium compounds lack pi-backdonation due to the energetic unavailability of d-orbitals in H+. We propose that NHC-gold(i) complexes exhibit important pi-backdonation irrespective of the relative amount of sigma-donation between the NHC and gold(i)-X (X = anionic ligand) moieties in Au-NHC complexes. Interestingly, a correlation exists between the calculated shielding for gold (Au-197) and the pi-donation and pi-backdonation contributions. We describe that this correlation also exists when analysing the sigma-backdonation term, a property generally ignored yet representing a significant energetic contribution to the stability of the C-2-Au bond.en_US
dc.languageengen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.sourcePhysical Chemistry Chemical Physics[ISSN 1463-9076],v. 21 (28), p. 15615-15622en_US
dc.subject3303 ingeniería y tecnología químicasen_US
dc.subject.otherN-Heterocyclic-Carbeneen_US
dc.subject.otherDensity-Functional Theoryen_US
dc.subject.otherIntegration Schemeen_US
dc.subject.otherNmr-Spectroscopyen_US
dc.subject.otherChemical-Shiftsen_US
dc.subject.otherNhc Ligandsen_US
dc.subject.otherGolden_US
dc.subject.otherMetalen_US
dc.subject.otherEnergyen_US
dc.subject.otherApproximationen_US
dc.titleQuantifying electronic similarities between NHC-gold(i) complexes and their isolobal imidazolium precursorsen_US
dc.typeinfo:eu-repo/semantics/Articleen_US
dc.typeArticleen_US
dc.identifier.doi10.1039/c9cp02844gen_US
dc.identifier.scopus85069454587-
dc.identifier.isi000476603700036-
dc.contributor.authorscopusid55142490200-
dc.contributor.authorscopusid56515319000-
dc.contributor.authorscopusid54400904800-
dc.contributor.authorscopusid55315381800-
dc.contributor.authorscopusid8533443400-
dc.contributor.authorscopusid7102048183-
dc.contributor.authorscopusid57204926818-
dc.identifier.eissn1463-9084-
dc.description.lastpage15622en_US
dc.identifier.issue28-
dc.description.firstpage15615en_US
dc.relation.volume21en_US
dc.investigacionIngeniería y Arquitecturaen_US
dc.type2Artículoen_US
dc.contributor.daisngid1089199-
dc.contributor.daisngid5785127-
dc.contributor.daisngid528248-
dc.contributor.daisngid1377265-
dc.contributor.daisngid141031-
dc.contributor.daisngid8491-
dc.contributor.daisngid24922-
dc.utils.revisionen_US
dc.contributor.wosstandardWOS:Azofra, LM-
dc.contributor.wosstandardWOS:Veenboer, RMP-
dc.contributor.wosstandardWOS:Falivene, L-
dc.contributor.wosstandardWOS:Vummaleti, SVC-
dc.contributor.wosstandardWOS:Poater, A-
dc.contributor.wosstandardWOS:Nolan, SP-
dc.contributor.wosstandardWOS:Cavallo, L-
dc.date.coverdateJulio 2019en_US
dc.identifier.ulpgcen_US
dc.description.sjr1,143
dc.description.jcr3,43
dc.description.sjrqQ1
dc.description.jcrqQ1
dc.description.scieSCIE
item.grantfulltextopen-
item.fulltextCon texto completo-
crisitem.author.deptGIR IUNAT: Fotocatálisis y espectroscopía para aplicaciones medioambientales.-
crisitem.author.deptIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.orcid0000-0003-4974-1670-
crisitem.author.parentorgIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.fullNameAzofra Mesa, Luis Miguel-
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