A model study on the photodecarbonyl reaction of (η5-C5H5)M(CO)2 (M = Co, Rh, Ir).
Ontology highlight
ABSTRACT: The group 9 organometallic complexes η5-CpM(CO)2 (M = Co, Rh, and Ir) and Si(CH3)3(H) have been considered as a model system to study their photochemical decarbonyl reactions as well as the Si-H bond activation reactions using the CASSCF and MP2-CAS computational methods. For the cobalt complex, three kinds of reaction pathways, which result in the same oxidative addition product, are investigated. Our theoretical finding demonstrated that after the photoirradiation, η5-CpCo(CO)2 loses one CO ligand without any difficulty to form either the triplet ([η5-CpCo(CO)]3) or singlet ([η5-CpCo(CO)]1) species. The former plays a decisive role in the formation of the final oxidative addition
SUBMITTER: Zhang ZF
PROVIDER: S-EPMC9082091 | biostudies-literature | 2018 Jul
REPOSITORIES: biostudies-literature
ACCESS DATA
