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Rhodium Bis(quinolinyl)benzene Complexes for Methane Activation and Functionalization.
- Source :
- Chemistry - A European Journal; Jan2015, Vol. 21 Issue 3, p1286-1293, 8p
- Publication Year :
- 2015
-
Abstract
- A series of rhodium(III) bis(quinolinyl)benzene (bisq<superscript>x</superscript>) complexes was studied as candidates for the homogeneous partial oxidation of methane. Density functional theory (DFT) (M06 with Poisson continuum solvation) was used to investigate a variety of (bisq<superscript>x</superscript>) ligand candidates involving different functional groups to determine the impact on Rh<superscript>III</superscript>(bisq<superscript>x</superscript>)-catalyzed methane functionalization. The free energy activation barriers for methane CH activation and Rh-methyl functionalization at 298 K and 498 K were determined. DFT studies predict that the best candidate for catalytic methane functionalization is Rh<superscript>III</superscript> coordinated to unsubstituted bis(quinolinyl)benzene (bisq). Support is also found for the prediction that the η<superscript>2</superscript>-benzene coordination mode of (bisq<superscript>x</superscript>) ligands on Rh encourages methyl group functionalization by serving as an effective leaving group for S<subscript>N</subscript>2 and S<subscript>R</subscript>2 attack. [ABSTRACT FROM AUTHOR]
- Subjects :
- RHODIUM
METHANE
ACTIVATION (Chemistry)
BENZENE
PARTIAL oxidation
Subjects
Details
- Language :
- English
- ISSN :
- 09476539
- Volume :
- 21
- Issue :
- 3
- Database :
- Complementary Index
- Journal :
- Chemistry - A European Journal
- Publication Type :
- Academic Journal
- Accession number :
- 100299683
- Full Text :
- https://doi.org/10.1002/chem.201405460