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Solution, Solid-State, and Computational Analysis of Agostic Interactions in a Coherent Set of Low-Coordinate Rhodium(III) and Iridium(III) Complexes
Umeå University, Faculty of Science and Technology, Department of Chemistry.ORCID iD: 0000-0002-3804-6421
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2018 (English)In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 24, no 19, p. 4927-4938Article in journal (Refereed) Published
Abstract [en]

A homologous family of low‐coordinate complexes of the formulation trans‐[M(2,2′‐biphenyl)(PR3)2][BArF4] (M=Rh, Ir; R=Ph, Cy, iPr, iBu) has been prepared and extensively structurally characterised. Enabled through a comprehensive set of solution phase (VT 1H and 31P NMR spectroscopy) and solid‐state (single crystal X‐ray diffraction) data, and analysis in silico (DFT‐based NBO and QTAIM analysis), the structural features of the constituent agostic interactions have been systematically interrogated. The combined data substantiates the adoption of stronger agostic interactions for the IrIII compared to RhIII complexes and, with respect to the phosphine ligands, in the order PiBu3>PCy3>PiPr3>PPh3. In addition to these structure–property relationships, the effect of crystal packing on the agostic interactions was investigated in the tricyclohexylphosphine complexes. Compression of the associated cations, through inclusion of a more bulky solvent molecule (1,2‐difluorobenzene vs. CH2Cl2) in the lattice or collection of data at very low temperature (25 vs. 150 K), lead to small but statistically significant shortening of the M−H−C distances.

Place, publisher, year, edition, pages
John Wiley & Sons, 2018. Vol. 24, no 19, p. 4927-4938
Keywords [en]
agostic interactions, crystal engineering, ligand effects, organometallic chemistry, X-ray diffraction
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-147309DOI: 10.1002/chem.201705990ISI: 000429414100028PubMedID: 29377308OAI: oai:DiVA.org:umu-147309DiVA, id: diva2:1210271
Available from: 2018-05-28 Created: 2018-05-28 Last updated: 2018-06-09Bibliographically approved

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Ohlin, C. AndréChaplin, Adrian B.

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