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Theoretical and experimental studies on selective oxidation of aromatic ketone by performic acid.

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 noncatalyzed and the formic acid-catalyzed reaction pat... Full description

Journal Title: The journal of physical chemistry. A March 22, 2012, Vol.116(11), pp.2920-2926
Main Author: Liu, Bo
Other Authors: Meng, Xiang-Guang , Li, Wei-Yi , Zhou, Liang-Chun , Hu, Chang-Wei
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: E-ISSN: 1520-5215 ; DOI: 10.1021/jp212489k
Link: http://search.proquest.com/docview/940837033/?pq-origsite=primo
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title: Theoretical and experimental studies on selective oxidation of aromatic ketone by performic acid.
format: Article
creator:
  • Liu, Bo
  • Meng, Xiang-Guang
  • Li, Wei-Yi
  • Zhou, Liang-Chun
  • Hu, Chang-Wei
subjects:
  • Peracids
  • Reaction Kinetics
  • Carbon
  • Electric Charge
  • Oxidation
  • Solvents
  • Acetophenone
  • Mathematical Analysis
  • Computational Chemistry
  • Miscellaneous Sciences (So)
  • Analysis (MD)
  • Chemical Analysis (Ep)
  • Chemical Analysis (Ed)
  • Chemical Analysis (EC)
ispartof: The journal of physical chemistry. A, March 22, 2012, Vol.116(11), pp.2920-2926
description: 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 noncatalyzed 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. On the basis of the calculations, the attack of peracid to the carbonyl carbon is rate-determining in both the noncatalyzed 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 323 K. 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...
language: eng
source:
identifier: E-ISSN: 1520-5215 ; DOI: 10.1021/jp212489k
fulltext: fulltext
issn:
  • 15205215
  • 1520-5215
url: Link


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titleTheoretical and experimental studies on selective oxidation of aromatic ketone by performic acid.
creatorLiu, Bo ; Meng, Xiang-Guang ; Li, Wei-Yi ; Zhou, Liang-Chun ; Hu, Chang-Wei
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descriptionThe 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 noncatalyzed 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. On the basis of the calculations, the attack of peracid to the carbonyl carbon is rate-determining in both the noncatalyzed 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 323 K. 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...
subjectPeracids ; Reaction Kinetics ; Carbon ; Electric Charge ; Oxidation ; Solvents ; Acetophenone ; Mathematical Analysis ; Computational Chemistry ; Miscellaneous Sciences (So) ; Analysis (MD) ; Chemical Analysis (Ep) ; Chemical Analysis (Ed) ; Chemical Analysis (EC);
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