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dc.contributor.authorGhosh, Abhik
dc.contributor.authorConradie, Jeanet
dc.date.accessioned2024-01-11T13:26:29Z
dc.date.available2024-01-11T13:26:29Z
dc.date.issued2023-11-20
dc.description.abstractxploratory scalar-relativistic density functional theory (B3LYP*-D3/ZORA-STO-TZ2P) calculations have been used to examine the stability and bonding of pseudotetrahedral Group 8 (Fe, Ru, and Os) and Group 9 (Co, Rh, and Ir) terminal carbide complexes with dδ4 ground states and tripodal tris(N-heterocyclic-carbene) supporting ligands. The calculations predict relatively low adiabatic ionization potentials of 4.3–5.9 eV for the charge-neutral species and sizable adiabatic singlet–triplet gaps in the 0.9–1.6 eV range. Furthermore, the complexes exhibit near-zero or negative electron affinities, indicating at least moderate reductive stability. The calculated results suggest that, once successfully synthesized, the majority of the complexes examined should be isolable and moderately stable. As far as the bonding in the metal–carbido moiety is concerned, natural bond orbital (NBO) analyses suggest a triple bond, with a 2s-like lone pair on the carbido carbon.en_US
dc.identifier.citationGhosh, Conradie. A Theoretical Search for Stable Terminal Carbides. Organometallics. 2023
dc.identifier.cristinIDFRIDAID 2215318
dc.identifier.doi10.1021/acs.organomet.3c00363
dc.identifier.issn0276-7333
dc.identifier.issn1520-6041
dc.identifier.urihttps://hdl.handle.net/10037/32428
dc.language.isoengen_US
dc.publisherACS Publicationsen_US
dc.relation.journalOrganometallics
dc.rights.holderCopyright 2023 The Author(s)en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0en_US
dc.rightsAttribution 4.0 International (CC BY 4.0)en_US
dc.titleA Theoretical Search for Stable Terminal Carbidesen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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Attribution 4.0 International (CC BY 4.0)
Med mindre det står noe annet, er denne innførselens lisens beskrevet som Attribution 4.0 International (CC BY 4.0)