Heterolytic activation of C - H bond in methane with (HN = CHCH = NH) M (CH3) (M = Pd+, Pt+, Rh+, In+, Rh, Ir): Comparative density functional study of activation mechanisms

International Journal of Quantum Chemistry

Volumn 92, Issue 4, 2003, Pages 391-399

  Heiberg, Hanne ^a   Gropen, Odd ^a   Swang, Ole ^b  

^a UNIVERSITY OF TROMSØ   (Norway)

^b SINTEF   (Norway)

Author keywords

C H bond activation; Density functional theory; Ir; PD; Pt; Rh; Sigma complex

Indexed keywords

ACTIVATION ENERGY; BINDING ENERGY; CHEMICAL ACTIVATION; IRIDIUM; METHANE; OXIDATION; PALLADIUM; PLATINUM; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; RHODIUM;

BOND METHATHESIS; BONDING ENERGY; CARBON HYDROGEN BOND ACTIVATION; DENSITY FUNCTIONAL THEORY; SIGMA COMPLEX;

HYDROGEN BONDS;

EID: 0037446023     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10525     Document Type: Article

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