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Dr. Gbenga A. Oyedepo and Prof. Angela K. Wilson Oxidative Addition of the Cα[BOND]Cβ Bond in β-O-4 Linkage of Lignin to Transition Metals Using a Relativistic Pseudopotential-Based ccCA-ONIOM Method ChemPhysChem 12

Version of Record online: 6 DEC 2011 | DOI: 10.1002/cphc.201100483

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A multi-level multi-layer QM/QM method was compared to other methods while studying the oxidative addition of the Cα[BOND]Cβ bond in an arylglycerol β-aryl ether substructure of lignin to Ni, Cu, Pd and Pt transition metal atoms (see graph). The use of platinum metal catalysts leads to the most thermodynamically favored reaction with the lowest activation barrier.

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