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Enantioselectivity in the Iridium-Catalyzed Hydrogenation of Unfunctionalized Olefins
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry, Organic Chemistry.
2010 (English)In: Organometallics, ISSN 0276-7333, E-ISSN 1520-6041, Vol. 29, no 24, 6769-6781 p.Article in journal (Refereed) Published
Abstract [en]

The iridium catalyzed asymmetric hydrogenation of largely unfunctionalized olefins has been studied by DFT calculations using a full experimentally tested combination of ligand and substrate All possible diastereomeric pathways were considered within four different hydrogenation mechanisms The effect of a solvent continuum was also considered and both the gas phase and solvent continuum calculations favored the same mechanism This mechanism passed through Ir-III and Ir-V intermediates and was consistent with the sense of stereoselection observed experimentally Comparing the calculations to those performed on a model system permitted an evaluation of the model system s utility in representing the full one A simple general method for predicting the sense of stereoselection in iridium-catalyzed olefin hydrogenation was developed and tested against published data

Place, publisher, year, edition, pages
2010. Vol. 29, no 24, 6769-6781 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-147781DOI: 10.1021/om100899uISI: 000285373100021OAI: oai:DiVA.org:uu-147781DiVA: diva2:400832
Available from: 2011-02-28 Created: 2011-02-28 Last updated: 2017-12-11Bibliographically approved

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