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Mechanism of Cu-catalyzed iododeboronation : a description of ligand-enabled transmetalation, disproportionation, and turnover in Cu-mediated oxidative coupling reactions
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dc.contributor.author | Andrews, Matthew | |
dc.contributor.author | Charpentier, Ambre | |
dc.contributor.author | Slawin, Alexandra Martha Zoya | |
dc.contributor.author | Cordes, David Bradford | |
dc.contributor.author | Macgregor, Stuart | |
dc.contributor.author | Watson, Allan John Bell | |
dc.date.accessioned | 2023-08-10T11:30:20Z | |
dc.date.available | 2023-08-10T11:30:20Z | |
dc.date.issued | 2023-08-18 | |
dc.identifier | 291300675 | |
dc.identifier | 923d359d-309c-419e-946d-cf81f4e24f28 | |
dc.identifier | 001043789500001 | |
dc.identifier | 85168437047 | |
dc.identifier | 001043789500001 | |
dc.identifier | 37614524 | |
dc.identifier.citation | Andrews , M , Charpentier , A , Slawin , A M Z , Cordes , D B , Macgregor , S & Watson , A J B 2023 , ' Mechanism of Cu-catalyzed iododeboronation : a description of ligand-enabled transmetalation, disproportionation, and turnover in Cu-mediated oxidative coupling reactions ' , ACS Catalysis , vol. 13 , no. 16 , pp. 11117-11126 . https://doi.org/10.1021/acscatal.3c02839 | en |
dc.identifier.issn | 2155-5435 | |
dc.identifier.other | ORCID: /0000-0002-9527-6418/work/140362122 | |
dc.identifier.other | ORCID: /0000-0002-5366-9168/work/140362199 | |
dc.identifier.other | ORCID: /0000-0002-1582-4286/work/140362563 | |
dc.identifier.uri | https://hdl.handle.net/10023/28140 | |
dc.description | Funding: Biotechnology and Biological Sciences Research Council - BB/R013780/; Engineering and Physical Sciences Research Council - EP/R025754/1, EP/W007517/1, EP/S027165/1; Leverhulme Trust - RF-2022-014. | en |
dc.description.abstract | We report a combined experimental and computational study of the mechanism of the Cu-catalyzed arylboronic acid iododeboronation reaction. A combination of structural and density functional theory (DFT) analyses has allowed determination of the identity of the reaction precatalyst with insight into each step of the catalytic cycle. Key findings include a rationale for ligand (phen) stoichiometry related to key turnover events─the ligand facilitates transmetalation via H-bonding to an organoboron boronate generated in situ and phen loss/gain is integral to the key oxidative events. These data provide a framework for understanding ligand effects on these key mechanistic processes, which underpin several classes of Cu-mediated oxidative coupling reactions. | |
dc.format.extent | 10 | |
dc.format.extent | 4238287 | |
dc.language.iso | eng | |
dc.relation.ispartof | ACS Catalysis | en |
dc.subject | Cu-catalyzed iododeboronation | en |
dc.subject | DFT analysis | en |
dc.subject | Cu-mediated oxidative coupling reactions | en |
dc.subject | QD Chemistry | en |
dc.subject | DAS | en |
dc.subject | MCC | en |
dc.subject.lcc | QD | en |
dc.title | Mechanism of Cu-catalyzed iododeboronation : a description of ligand-enabled transmetalation, disproportionation, and turnover in Cu-mediated oxidative coupling reactions | en |
dc.type | Journal article | en |
dc.contributor.sponsor | BBSRC | en |
dc.contributor.sponsor | EPSRC | en |
dc.contributor.sponsor | UK Research and Innovation | en |
dc.contributor.sponsor | EPSRC | en |
dc.contributor.sponsor | The Leverhulme Trust | en |
dc.contributor.institution | University of St Andrews. Sir James Mackenzie Institute for Early Diagnosis | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | https://doi.org/10.1021/acscatal.3c02839 | |
dc.description.status | Peer reviewed | en |
dc.identifier.grantnumber | BB/R013780/1 | en |
dc.identifier.grantnumber | EP/R025754/1 | en |
dc.identifier.grantnumber | EP/W007517/1 | en |
dc.identifier.grantnumber | EP/S027165/1 | en |
dc.identifier.grantnumber | RF-2022-014 | en |
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