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Aerobic oxidation of 1-phenylethanol catalyzed by palladaheterocycles
KTH, Superseded Departments, Chemistry.
KTH, Superseded Departments, Chemistry.
KTH, Superseded Departments, Chemistry.
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2004 (English)In: Advanced Synthesis and Catalysis, ISSN 1615-4150, E-ISSN 1615-4169, Vol. 346, no 2-3, 237-244 p.Article in journal (Refereed) Published
Abstract [en]

Cyclometallated palladium compounds with pyridine were shown to serve as more efficient catalysts for the aerobic oxidation of 1-phenylethanol than a previously investigated analogue with an oxazoline ring. Substituents with different electronic properties in the phenyl ring were shown to exhibit an only minor influence on the reactivity of the catalytic system. The first step in the reaction consists of the splitting of the acetate bridge in the dimeric starting complex and coordination of a ligand to palladium. By ab initio calculations it was shown that, in the presence of solvent, a complex with pyridine was more stable than that with the alcohol, whereas the opposite situation was found in the gas phase. The complex with coordinated alcohol was stabilized by hydrogen bonding. Good agreement was found between the computed structure and the X-ray structure of the initial palladaheterocycle 1.

Place, publisher, year, edition, pages
2004. Vol. 346, no 2-3, 237-244 p.
Keyword [en]
alcohols, computer chemistry, heterocycles, oxidation, palladium, X-ray diffraction, cross-coupling reactions, palladium(ii)-catalyzed oxidation, secondary alcohols, room-temperature, system, oxygen, aldehydes, density, air
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-23322DOI: 10.1002/adsc.200303166ISI: 000220763400016ScopusID: 2-s2.0-1942503307OAI: diva2:342020
QC 20100525 QC 20111028Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-10-28Bibliographically approved

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Paavola, SariZetterberg, KristerPrivalov, TimofeiMoberg, Christina
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