[HRh(CO)4]-catalyzed hydrogenation of Co: A systematic Ab initio quantum-chemical investigation of the reaction mechanism

Chemistry - A European Journal

Volumn 4, Issue 3, 1998, Pages 522-540

  Pidun, Ulrich ^a   Frenking, Gernot ^a  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

Ab intio calculations; Carbon monoxide; Homogeneous catalysis; Hydrogenations; Rhodium

Indexed keywords

EID: 0000218686     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3765(19980310)4:3<522::AID-CHEM522>3.0.CO;2-3     Document Type: Article

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84. -1 more stable than 2a at CCSD(T). This means that the first step of the reaction course (Figures 3 and 5), as calculated at the CCSD(T) level of theory, is the direct formation of 2b.