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Sergio Pascual Dr.1, Matthew Asay2, Ona Illa Dr.1, Tsuyoshi Kato Dr.1, Guy Bertrand Prof.2, Nathalie Saffon-Merceron Dr.1, Vicen& Branchadell Prof.3 andAntoine Baceiredo Dr.1DOI:&10.1002/anie.
Angewandte Chemie International Edition pages , Author Information1Laboratoire H&t&rochimie Fondamentale et Appliqu&e du CNRS (UMR 5069), Universit& Paul Sabatier, 118 route de Narbonne, 31062 Toulouse Cedex 9, France, Fax: (+33)&5- 2UCR-CNRS Joint Research Chemistry Laboratory (UMI 2957), Department of Chemistry, University of California, Riverside, CA , USA3Departament de Qu&mica, Universitat Aut&noma de Barcelona, 08193 Bellaterra, SpainEmail: Antoine Baceiredo Dr. (baceired@chimie.ups-tlse.fr)Publication HistoryIssue online: 23 NOV 2007Version of Record online: 24 OCT 2007Manuscript Received: 4 SEP 2007
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保存至快速回贴Pd(OAc)2-catalyzed C-H activation/C-O cyclization: mechanism, role of oxidant-probed by density... - Abstract - Europe PMC
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Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.
Gregory Adam Chass
De-Cai Fang
Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.
Journal Article, Research Support, Non-U.S. Gov't
10.1021/jo4010712
A series of density functional theory determinations have been carried out to characterize Pd(OAc)2-catalyzed C-H activation and subsequent intramolecular C-O bond-coupling of phenyl-tert-butanol in perfluorobenzene (C6F6) solvent. Full, nontruncated models of the real chemical transformations were studied, with structures in agreement with recent X-ray determinations. Conformational analyses have provided thermodynamic validity of the geometric structures used. The B3LYP/DZVP and B3LYP/BS1 methods (BS1 = TZVP(H,C,O) + SDD(Pd,I)) were comparatively employed, with C6F6 solvent contributions accounted for by the IDSCRF key transition states were confirmed by intrinsic reaction coordinate determinations. The novel reaction mechanism proposed was divided into the following four steps: C-H activation, oxidation, reductive elimination, catalyst recovery. Two competing reaction routes were quantitatively compared, differing in the oxidation state of Pd (+2 vs +4). Results reveal the pathway involving Pd(IV) intermediates to be more spontaneous and, therefore, more probable than the Pd(II) path, the latter hindered by a kinetically inaccessible reductive elimination step, with total energy and free energy barriers of 41.0 and 38.6 kcal&mol(-1), respectively. The roles played by the oxidant and Pd(IV) species have also been addressed through Bader's atoms-in-molecules wave function analyses, providing a quantitative electronic metric for C-H activation chemistry.
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