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분자활성 촉매반응 연구단
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Peroxocobalt(iii) species activates nitriles: Via a superoxocobalt(ii) diradical state

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Title
Peroxocobalt(iii) species activates nitriles: Via a superoxocobalt(ii) diradical state
Author(s)
Dasol Cho; Seulhui Choi; Jaeheung Cho; Mu-Hyun Baik
Publication Date
2020-03
Journal
DALTON TRANSACTIONS, v.49, no.9, pp.2819 - 2826
Publisher
ROYAL SOC CHEMISTRY
Abstract
This journal is © The Royal Society of Chemistry.The dioxygenation of nitriles by [CoIII(TBDAP)(O2)]+ (TBDAP = N,N-di-tert-butyl-2,11-diaza[3.3](2,6)-pyridinophane) is investigated using DFT-calculations. The mechanism proposed previously based on experimental observations, which invoked an outer-sphere cycloaddition, was found to be unreasonable. Instead, calculations suggest that an inner-sphere mechanism involving the cleavage of one of the Co-O bonds assisted by substrate uptake is much more likely. The reactively competent species is a triplet consisting of a Co(ii)-superoxo functionality, which can undergo O-C bond formation and O-O bond cleavage traversing low energy transition states. The role of the structurally rigid TBDAP ligand is to prevent the participation of the pyridyl ligand in the delocalization of the unpaired electron density
URI
https://pr.ibs.re.kr/handle/8788114/7164
ISSN
1477-9226
Appears in Collections:
Center for Catalytic Hydrocarbon Functionalizations(분자활성 촉매반응 연구단) > Journal Papers (저널논문)
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