Computational study of the reaction of C6F6 with [IrMe(PEt3)3]: Identification of a phosphine-assisted C-F activation pathway via a metallophosphorane intermediate

Journal of the American Chemical Society

Volumn 130, Issue 46, 2008, Pages 15490-15498

  Erhardt, Stefan ^a   Macgregor, Stuart A ^a  

^a HERIOT WATT UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ANALYSIS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ETHYLENE; IRIDIUM; METHANE; PHOSPHORUS; PHOSPHORUS COMPOUNDS;

ACTIVATION BARRIERS; ACTIVATION PATHWAYS; ALTERNATIVE MECHANISMS; BOND ACTIVATIONS; COMPUTATIONAL STUDIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; ENERGY MECHANISMS; ETHYL GROUPS; FINAL PRODUCTS; FLUOROARENES; H ELIMINATIONS; METAL CENTERS; METALLOPHOSPHORANE; MODEL REACTANTS; NUCLEOPHILIC ATTACKS; OXIDATIVE ADDITIONS; PHOSPHINE LIGANDS; REACTIVITY PATTERNS; REDUCTIVE ELIMINATIONS; SINGLE STEPS; TRANSFER PROCESSES; TRANSITION STATE GEOMETRIES; TRANSITION STATES;

CHEMICAL ACTIVATION;

FLUORIDE; IRIDIUM; METALLOPHOSPHORANE; METHANE; PHOSPHINE DERIVATIVE; PHOSPHORANE DERIVATIVE; PHOSPHORUS; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CARBON FLUORIDE BOND; CHEMICAL BOND; CHEMICAL REACTION; DEFLUORINATION; ELECTRON TRANSPORT; FLUORINATION; GEOMETRY; MOLECULAR DYNAMICS; OXIDATION;

EID: 56449129482     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja804622j     Document Type: Article

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