Oxidation of ethers, alcohols, and unfunctionalized hydrocarbons by the methyltrioxorhenium/H2O2 system: A computational study on catalytic C-H bond activation

Chemistry - A European Journal

Volumn 15, Issue 8, 2009, Pages 1862-1869

  Karlsson, Erik A ^a   Privalov, Timofei ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

C H activation; Density functional calculations; Oxidation; Reaction mechanisms; Rhenium

Indexed keywords

ACTIVATION ANALYSIS; ALUMINA; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; DEUTERIUM; ETHERS; HYDROGEN; HYDROGEN PEROXIDE; PORPHYRINS; POTENTIAL ENERGY; REACTION KINETICS; RELAY CONTROL SYSTEMS; RHENIUM; RHENIUM COMPOUNDS;

ALCOHOL OXIDATIONS; ALKOXIDE; C-H ACTIVATION; C-H BOND ACTIVATIONS; C-H BOND CLEAVAGES; C-H INSERTIONS; CATALYZED OXIDATIONS; COMPREHENSIVE ANALYSIS; COMPUTATIONAL STUDIES; CYTOCHROME P-450; DENSITY FUNCTIONAL CALCULATIONS; DEUTERIUM KINETIC ISOTOPE EFFECTS; DFT METHODS; DIFFERENT SOLVENTS; DOMINANT PATHWAYS; HYDRIDE TRANSFERS; INTRINSIC REACTION COORDINATES; IONIC INTERMEDIATES; METALLOPORPHYRIN; METHYLTRIOXORHENIUM; OXIDATION OF ALCOHOLS; PES SCANS; POLAR SOLVENTS; POLARIZABLE CONTINUUM MODELS; POTENTIAL-ENERGY SURFACES; REACTION MECHANISMS; REBOUND PHASE; SELF-CONSISTENT REACTION FIELDS; TRANSITION STATE; UNSATURATED HYDROCARBONS;

OXIDATION;

EID: 60749136532     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200801493     Document Type: Article

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