A combined kinetic-quantum mechanical model for assessment of catalytic cycles: Application to cross-coupling and Heck reactions

Journal of the American Chemical Society

Volumn 128, Issue 10, 2006, Pages 3355-3365

  Kozuch, Sebastian ^a   Shaik, Sason ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CATALYST ACTIVITY; PALLADIUM;

CATALYTIC CYCLES; ENERGETIC SPAN; HIGHEST ENERGY TRANSITION STATE;

QUANTUM THEORY;

LIGAND; NICKEL; PALLADIUM; PHOSPHINE;

ARTICLE; CATALYSIS; CATALYST; CROSS COUPLING REACTION; ENERGY; HECK REACTION; KINETICS; MODEL; QUANTUM MECHANICS;

EID: 33644944460     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0559146     Document Type: Article

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