Projects per year
Abstract
We have investigated the full catalytic cycle for the coupling of phenylbromide with morpholine (Buchwald-Hartwig amination), catalysed by the synthetically relevant Pd((PBu3)-Bu-t) complex, with computational methods. The experimentally observed utility of this catalyst can be related to the energetically accessible ligand dissociation from the initial Pd(0) species, combined with a low barrier to oxidative addition and sterically unfavourable dimer formation. Furthermore, the steric bulk of the (PBu3)-Bu-t ligand allows for a low-coordinate, dissociative pathway and facile reductive elimination over the competing, undesirable beta-hydride elimination pathway. Evaluating the full catalytic cycle with one of the most versatile catalyst complexes used experimentally has allowed us to evaluate the most likely catalytic pathway and relate this to general ligand design criteria, as well as providing validation for the computational approach used. (C) 2010 Elsevier B.V. All rights reserved.
Original language | English |
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Pages (from-to) | 48-55 |
Number of pages | 8 |
Journal | Journal of Molecular Catalysis A: Chemical |
Volume | 324 |
Issue number | 1-2 |
DOIs | |
Publication status | Published - 1 Jun 2010 |
Fingerprint
Dive into the research topics of 'Computational study of (PBu3)-Bu-t as ligand in the palladium-catalysed amination of phenylbromide with morpholine'. Together they form a unique fingerprint.Projects
- 1 Finished
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DEVELOPMENT OF ORGANOMETALLIC CATALYSTS WITH A KNOWLEDGE-BASED COMPUTATIONAL APPROACH
Fey, N. (Principal Investigator)
1/10/07 → 1/10/12
Project: Research
Activities
- 1 Invited talk
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Departmental Research Seminar
Fey, N. (Speaker)
1 Nov 2013Activity: Participating in or organising an event types › Invited talk