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Computationally-Guided Development of a Chelated NHC-P Iridium(I) Complex for the Directed Hydrogen Isotope Exchange of Aryl Sulfones

[Image: see text] Herein, we report the rational, computationally-guided design of an iridium(I) catalyst system capable of enabling directed hydrogen isotope exchange (HIE) with the challenging sulfone directing group. Substrate binding energy was used as a parameter to guide rational ligand design...

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Detalles Bibliográficos
Autores principales:	Kerr, William J., Knox, Gary J., Reid, Marc, Tuttle, Tell, Bergare, Jonas, Bragg, Ryan A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7587147/ https://www.ncbi.nlm.nih.gov/pubmed/33123410 http://dx.doi.org/10.1021/acscatal.0c03031

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