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Reversible -Hydrogen and -Alkyl Elimination in PC(sp(3))P Pincer Complexes of Iridium
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1553-4027
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2015 (English)In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 54, no 32, 9372-9375 p.Article in journal (Refereed) Published
Abstract [en]

Despite significant progress in recent years, the cleavage of unstrained C(sp(3))C(sp(3)) bonds remains challenging. A CC coupling and cleavage reaction in a PC(sp(3))P iridium pincer complex is mechanistically studied; the reaction proceeds via the formation of a carbene intermediate and can be described as a competition between -hydrogen and -alkyl elimination; the latter process was observed experimentally and is an unusual way of C(sp(3))C(sp(3)) bond scission, which has previously not been studied in detail. Mechanistic details that are based upon kinetic studies, activation parameters, and DFT calculations are also discussed. A full characterization of a CC agostic intermediate is presented.

Place, publisher, year, edition, pages
2015. Vol. 54, no 32, 9372-9375 p.
Keyword [en]
density functional calculations, elimination, iridium, kinetics, pincer complexes
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-172677DOI: 10.1002/anie.201503593ISI: 000358621500042PubMedID: 26118858ScopusID: 2-s2.0-84938212870OAI: diva2:850285
Swedish Research CouncilKnut and Alice Wallenberg Foundation

QC 20150901

Available from: 2015-09-01 Created: 2015-08-27 Last updated: 2015-09-01Bibliographically approved

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Marcos, RocioAhlquist, Mårten S. G.
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