Document Detail

Theoretical and Experimental Studies on Selective Oxidation of Aromatic Ketone by Performic Acid.
MedLine Citation:
PMID:  22356462     Owner:  NLM     Status:  Publisher    
The Baeyer-Villiger (B-V) reactions of 3,4-dimethoxy acetophenone (DMOAP), 4-methyl acetophenone (MAP) and acetophenone (AP) with performic acid (PFA) in formic acid (FA) solvent have been studied by density functional theory (DFT) method. The non-catalyzed and the formic acid-catalyzed reaction paths have been calculated at the MPWB1K/6-311++G(d,p)-IEF-PCM// MPWB1K/6-311G(d,p) level of theory. Based on the calculations, the attack of peracid to the carbonyl carbon is rate-determining in both the non-catalyzed and acid-catalyzed paths. The selective oxidation of 3,4-dimethoxy acetophenone and 4-methyl acetophenone by performic acid into aromatic esters have been experimentally investigated. The kinetic rate constants were obtained in the temperature range of 303 to 323K. The selectivity of product was also explained by the NBO electric charge analysis. The calculated activation energy barriers of the B-V reaction of DMOAP and MAP were in good agreement with those of experiment.
Bo Liu; Xiang-Guang Meng; Weiyi Li; Liang-Chun Zhou; Changwei Hu
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-2-23
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  -     Publication Date:  2012 Feb 
Date Detail:
Created Date:  2012-2-23     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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