DFT/ECP Study of C-H Activation by (PCP)Ir and (PCP)Ir(H)2 (PCP = η3-1,3-C6H3(CH2PR 2)2). Enthalpies and Free Energies of Associative and Dissociative Pathways

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 1, 2001, Pages 56-63

  Krogh Jespersen, Karsten ^a   Czerw, Margaret ^a   Kanzelberger, Mira ^a   Goldman, Alan S ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE;

EID: 0001788845     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci000061g     Document Type: Article

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65. ‡) barrier is lower for the dissociative than for the associative pathway.