Experimental and computational study of a direct O2-coupled wacker oxidation: Water dependence in the absence of Cu salts

Journal of the American Chemical Society

Volumn 132, Issue 34, 2010, Pages 11872-11874

  Anderson, Brian J ^a   Keith, John A ^b   Sigman, Matthew S ^a  

^a UNIVERSITY OF UTAH   (United States)

^b UNIVERSITY OF ULM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYZED OXIDATION; COMPUTATIONAL STUDIES; COPPER SALT; OXYPALLADATION; RATE-LIMITING FORMATION; SATURATION KINETICS; THIRD ORDER; WACKER OXIDATION; WATER HYDROGENS;

CHLORINE COMPOUNDS; OXIDATION; OXYGEN; PALLADIUM;

SALTS;

ALKENE; CHLORIDE; COPPER; COPPER CHLORIDE; OXYGEN; PALLADIUM; SODIUM CHLORIDE; SPARTEINE; WATER;

ARTICLE; CATALYSIS; CATALYST; CHEMICAL REACTION KINETICS; DISSOCIATION CONSTANT; ENTHALPY; OXIDATION; REACTION ANALYSIS;

ALDEHYDES; ALKENES; CATALYSIS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; KINETICS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; ORGANOMETALLIC COMPOUNDS; OXIDATION-REDUCTION; OXYGEN; PALLADIUM; SPARTEINE; WATER;

EID: 77956084669     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja1057218     Document Type: Article

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30. The reaction stir rate was kept above 800 rpm to avoid mass transfer problems.
31. Note that this experiment requires an ∼10% change in [DMA].
32. See Supporting Information for more details.
33. 2O/DMA was altered.
34. Calculations were carried out with Jaguar 7.5 using the B3LYP/LACV3P**++ level with implicit solvation parameters for DMA. See Supporting Information for more details.
35. 2 ruling out ligand exchange processes affecting catalysis.
36. Calculations were run on the bwGRiD (http://www.bw-grid.de), member of the German D-Grid initiative funded by the Ministry for Education and Research (Bundesministerium für Bildung und Forschung) and the Ministry for Science, Research and Arts Baden-Württemberg (Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberg).