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Iridium Hydride Complexes with Cyclohexyl-Based Pincer Ligands: Fluxionality and Deuterium Exchange
KTH, School of Biotechnology (BIO).
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1553-4027
2016 (English)In: Organometallics, ISSN 0276-7333, E-ISSN 1520-6041, Vol. 35, no 16, 2600-2608 p.Article in journal (Refereed) Published
Abstract [en]

Two hydride compounds with aliphatic pincer ligands, (PCyP)IrH2 (PCyP = {cis-1,3-bis[(di-tert-butylphosphino)methyl]cyclohexane}(-) (1) and (PCyP)IrH4 (2), have been studied, with emphasis on features where such systems differ from arene-based analogues. Both compounds reveal relatively rapid exchange between alpha-C-H and Ir-H, which can occur via formation of carbene or through demetalation, with nearly equal barriers. This observation is confirmed by deuterium incorporation into the alpha-C-H position. Complex 1 can reversibly add an N-2 molecule, which competes with the alpha-agostic bond for a coordination site at iridium. The hydrogen binding mode in tetrahydride 2 is discussed on the basis of NMR and IR spectra, as well as DFT calculations. While the interpretation of the data is somewhat ambiguous, the best model seems to be a tetrahydride with minor contribution from a dihydrido-dihydrogen complex. In addition, the catalytic activity of 1 in deuterium exchange using benzene-d(6) as a deuterium source is presented.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016. Vol. 35, no 16, 2600-2608 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-192729DOI: 10.1021/acs.organomet.6b00324ISI: 000381899600005Scopus ID: 2-s2.0-84983607565OAI: oai:DiVA.org:kth-192729DiVA: diva2:974473
Note

QC 20160926

Available from: 2016-09-26 Created: 2016-09-20 Last updated: 2017-11-21Bibliographically approved

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Marcos, RocioAhlquist, Mårten S. G.
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