Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 21, Issue 47, Pages 16874-16886Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201503076
Keywords
density functional calculations; homogeneous catalysis; P ligands; reaction mechanisms; ruthenium
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Funding
- Ministerio de Economia y Competitividad (MINECO) of Spain [CTQ2010-18231, CTQ2013-40591-P, CTQ2014-51912-REDC]
- Gobierno del Principado de Asturias [GRUPIN14-006]
- MECD
- European Social Fund (ESF)
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The catalytic hydration of benzonitrile and acetonitrile has been studied by employing different arene-ruthenium(II) complexes with phosphinous (PR2OH) and phosphorous acid (P(OR)(2)OH) ligands as catalysts. Marked differences in activity were found, depending on the nature of both the P-donor and eta(6)-coordinated arene ligand. Faster transformations were always observed with the phosphinous acids. DFT computations unveiled the intriguing mechanism of acetonitrile hydration catalyzed by these arene-ruthenium(II) complexes. The process starts with attack on the nitrile carbon atom of the hydroxyl group of the P-donor ligand instead of on a solvent water molecule, as previously suggested. The experimental results presented herein for acetonitrile and benzonitrile hydration catalyzed by different arene-ruthenium(II) complexes could be rationalized in terms of such a mechanism.
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