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Enantioselectivity in the Iridium-Catalyzed Hydrogenation of Unfunctionalized Olefins
Uppsala University.
Linköping University. (National Supercomputer Centre)
Uppsala University.
2010 (English)In: ORGANOMETALLICS, ISSN 0276-7333, 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
ACS American Chemical Society , 2010. Vol. 29, no 24, 6769-6781 p.
National Category
Medical and Health Sciences
Identifiers
URN: urn:nbn:se:liu:diva-65934DOI: 10.1021/om100899uISI: 000285373100021OAI: oai:DiVA.org:liu-65934DiVA: diva2:400799
Available from: 2011-02-28 Created: 2011-02-28 Last updated: 2011-02-28

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Rasmussen, Torben

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