Transition state energy decomposition study of Acetate-Assisted and internal electrophilic substitution C-H Bond activation by (acac-O,O) 2Ir(X) complexes (X = CH 3COO, OH)

Organometallics

Volumn 27, Issue 24, 2008, Pages 6440-6445

  Ess, Daniel H ^a,b   Bischof, Steven M ^b   Oxgaard, Jonas ^a   Periana, Roy A ^b   Goddard, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASE COMPONENTS; C-H BOND ACTIVATIONS; C-H BONDS; CHARGE-TRANSFER; DISTORTION ENERGIES; ELECTROPHILIC SUBSTITUTIONS; ENERGY DECOMPOSITIONS; INTERACTION ENERGIES; LOCALIZED MOLECULAR ORBITALS; POLARIZATION EFFECTS; TRANSITION STATE; TRANSITION STATE ENERGIES; TRANSITION STATE GEOMETRIES; TRANSITION STATE STABILIZATIONS;

BENZENE; IRIDIUM; METHANE; MOLECULAR ORBITALS;

ACTIVATION ENERGY;

EID: 61849113862     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om8006568     Document Type: Article

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