Ring-expanded iridium and rhodium N-heterocyclic carbene complexes: a comparative DFT study of heterocycle ring size and metal center diversity

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dc.contributor.authorKaraca, E. O.
dc.contributor.authorAkkoc, M.
dc.contributor.authorOz, E.
dc.contributor.authorAltin, S.
dc.contributor.authorDorcet, V.
dc.contributor.authorRoisnel, T.
dc.contributor.authorGurbuz, N.
dc.date.accessioned2024-04-24T16:24:25Z
dc.date.available2024-04-24T16:24:25Z
dc.date.issued2017
dc.departmentDicle Üniversitesien_US
dc.description.abstractA new series of ring-expanded six-and seven-membered N-heterocyclic carbene precursors (re-NHCs) and their transition metal complexes were synthesized. The basic properties of the synthesized materials were investigated by density functional theory (DFT). The six- and seven-membered re-NHCs were synthesized in good yield via reaction of the corresponding alkyldibromides or alkyldiiodides with N,N'-bis-(2-phenylbenzene)formamidine in the presence of K2CO3 under aerobic conditions. Complexes, represented by the formula [ML1,2(COD)Cl] (where M = Ir or Rh and L is a ring-expanded N-heterocyclic carbene ligand), were synthesized in the presence of the corresponding free carbene and iridium or rhodium metal precursors in tetrahydrofuran. All new re-NHC complexes were characterized by different analytical techniques, including NMR spectroscopy, X-ray diffraction, UV spectroscopy and elemental analysis. According to molecular electrostatic potential calculations, the electrophilic properties of the complexes were aligned, from highest to lowest, as Ir-6-DiPh, Rh-6-DiPh and Ir-7-DiPh. The HOMO, LUMO and energy gaps of the complexes were calculated by DFT. On the basis of the DFT analysis, it can be predicted that Rh-6-DiPh is the most stable complex and Ir-7-DiPh is more reactive than Ir-6-DiPh. [GRAPHICS] .en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) [113Z285]en_US
dc.description.sponsorshipThis work was financially supported by the Scientific and Technological Research Council of Turkey (TUBITAK Project no 113Z285).en_US
dc.identifier.doi10.1080/00958972.2017.1287906
dc.identifier.endpage1284en_US
dc.identifier.issn0095-8972
dc.identifier.issn1029-0389
dc.identifier.issue7en_US
dc.identifier.scopus2-s2.0-85013486029
dc.identifier.scopusqualityQ3
dc.identifier.startpage1270en_US
dc.identifier.urihttps://doi.org/10.1080/00958972.2017.1287906
dc.identifier.urihttps://hdl.handle.net/11468/16705
dc.identifier.volume70en_US
dc.identifier.wosWOS:000398290200012
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofJournal of Coordination Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectIridiumen_US
dc.subjectRhodiumen_US
dc.subjectN-Heterocyclic Carbeneen_US
dc.subjectDft Calculationen_US
dc.subjectX-Rayen_US
dc.titleRing-expanded iridium and rhodium N-heterocyclic carbene complexes: a comparative DFT study of heterocycle ring size and metal center diversityen_US
dc.titleRing-expanded iridium and rhodium N-heterocyclic carbene complexes: a comparative DFT study of heterocycle ring size and metal center diversity
dc.typeArticleen_US

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