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A computational investigation of the hydrogenation of imines catalyzed by rhodium thiolate complexes.
- Source :
-
International Journal of Quantum Chemistry . Jan2015, Vol. 115 Issue 1, p1-5. 6p. - Publication Year :
- 2015
-
Abstract
- The mechanism of imine hydrogenation catalyzed by thiolate complexes of Rh(III) bearing a hydrotris(3,5-dimethylpyrazolyl)borato ligand has been investigated via the density functional theory calculations. The overall catalytic cycle for heterolytic cleavage of H2 and hydrogenation of N-benzylidenemethylamine by the model catalyst [TpRh(bdt)MeCN)] is presented in detail. The results show that the reaction proceeds via an ionic mechanism through three steps: formation of dihydrogen complex, protonation of imine and the hydride transfer process. Protonation of imine occurs after the formation of Rh(H)-S(H) moiety. For the whole catalytic cycle, the heterolytic splitting of dihydrogen is the step with the highest free energy barrier. © 2014 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 115
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 99541825
- Full Text :
- https://doi.org/10.1002/qua.24751