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[HRh(CO) 4 ]‐Catalyzed Hydrogenation of Co: A Systematic Ab Initio Quantum‐Chemical Investigation of the Reaction Mechanism
Author(s) -
Pidun Ulrich,
Frenking Gernot
Publication year - 1998
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/(sici)1521-3765(19980310)4:3<522::aid-chem522>3.0.co;2-3
Subject(s) - carbon monoxide , catalysis , quantum chemical , ab initio , formaldehyde , reaction mechanism , chemistry , computational chemistry , mechanism (biology) , transition state , quantum chemistry , ab initio quantum chemistry methods , photochemistry , organic chemistry , molecule , physics , quantum mechanics
Some earlier assumptions must be dismissed , and a number of experimental observations are explained, following our systematic theoretical investigation of intermediates and transition states of the [HRh(CO) 4 ]‐catalyzed hydrogenation of carbon monoxide. The formyl complex 1 and the formaldehyde complex 2 are found to be the key intermediates.