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Title: Nickel-catalyzed aryl trifluoromethyl sulfides synthesis: A DFT study
Author: Jover Modrego, Jesús
Keywords: Níquel
Issue Date: 18-Sep-2019
Publisher: Royal Society of Chemistry
Abstract: The Ni-catalyzed trifluoromethylthiolation of aryl halides with [NMe4][SCF3] has been studied with DFT methodology to find out the mechanism governing the reaction. Two different cross-coupling pathways have been explored; the first one, involving the classical Ni(0)/Ni(II) catalytic cycle, does not provide a good explanation for the experimental outcomes. In contrast, an alternative Ni(I)/Ni(III) catalytic cycle affords a much better agreement with what is observed experimentally: a low reaction barrier that allows the reaction to work at room temperature for aryl iodides, and an interpretation of the reactivity for other aryl halides and substituted iodobenzenes. The active Ni(I) catalyst is generated through a two-step process consisting of a singlet to triplet transformation of the initial nickel species followed by a subsequent halogen atom transfer from the aryl halide.
Note: Versió postprint del document publicat a:
It is part of: Catalysis Science & Technology, 2019, num. 21, p. 5962-5970
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ISSN: 2044-4753
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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