Show simple item record

dc.contributor.authorConradie, Jeanet
dc.date.accessioned2024-01-04T12:15:46Z
dc.date.available2024-01-04T12:15:46Z
dc.date.issued2023-11-06
dc.description.abstractDFT methods were used to evaluate the type of Jahn-Teller distortion in the low spin d<sup>7</sup> bis(terpyridine)nickel (III) doublet. The strain of the tridentate terpyridine ligand in bis(terpyridine)nickel(III) leads to longer Ni(III)-N terminal bond lengths than the Ni(III)-N central bonds. In addition, in all DFT optimized bis(terpyridine)nickel (III) molecules, the one set of Ni(III)-N terminal bonds are longer than the other set of Ni(III)-N terminal bonds. Three pairs of Ni(III)-N bonds are present in bis(terpyridine)nickel(III), namely 2 longer Ni(III)-N<sub>terminal1</sub> terminal bonds, 2 medium length Ni(III)-N<sub>terminal2</sub> terminal bonds and 2 shorter Ni(III)-N<sub>central</sub> central bonds, similar to orthorhombic Jahn-Teller distortion in octahedral complexes. Evaluation of bond length differences, contraction of bonds, spin density plots and the character of the singly occupied molecular orbital (SOMO) and singly unoccupied molecular orbital (SUMO), led to a set of criteria to consider in evaluating the type of Jahn-Teller distortion in the low spin d<sup>7</sup> bis(terpyridine)nickel(III) doublet. Jahn-Teller distortion can lead to elongation (z-out) or compression (z-in) of a pair of opposite Ni-N bonds. One key criteria found, is, if the difference in bond length between Ni(III)-Nterminal1 and Ni(III)-N<sub>terminal2</sub> is smaller than the difference in bond length of Ni(III)- N<sub>terminal2</sub> and Ni(III)-N<sub>central</sub>, then it is a Jahn-Teller compression geometry (and vice versa for a Jahn-Teller elongation geometry).en_US
dc.identifier.citationConradie. Jahn-Teller distortion in bis(terpyridine)nickel(III) – Elongation or compression?. Results in Chemistry. 2023;6en_US
dc.identifier.cristinIDFRIDAID 2206359
dc.identifier.doi10.1016/j.rechem.2023.101191
dc.identifier.issn2211-7156
dc.identifier.urihttps://hdl.handle.net/10037/32310
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relation.journalResults in Chemistry
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2023 The Author(s)en_US
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0en_US
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)en_US
dc.titleJahn-Teller distortion in bis(terpyridine)nickel(III) – Elongation or compression?en_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


File(s) in this item

Thumbnail

This item appears in the following collection(s)

Show simple item record

Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)