Abstract
Possible activation pathways for palladium nitrosyl carboxylate complexes Pd4 (μ-NO)2 (μ-RCO2)6 in reaction of catalytic aerobic oxidation of alcohols are reported. The study was carried out using scalar-relativistic DFT calculations for the system palladium nitrosyl acetate (RCH3) + methanol. Exchange-correlation functional PBE was found to be the best choice in terms of accuracy and time for calculations. The main pathway includes dissociation of starting 4-nuclear molecule into binuclear species Pd2(NO) (CH3CO2)3, where nitrosyl group keeps bridging coordination mode. Experimental studies showed that palladium nitrosyl acetate (RCH3) and nitrosyl pivalate (RCMe3) are moderately active catalysts for aerobic oxidation of benzylic alcohol, (E)-2-hexen-1-ol, (−)-menthol, trans-1,3-diphenyl-2-propen-1-ol and dodecanol-1. The addition of pyridine substantially improved the catalysts performance.
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