Journal
INORGANIC CHEMISTRY
Volume 60, Issue 15, Pages 11633-11639Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.1c01595
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Funding
- Spanish MCIN [PID2019111406GB-I00, PID2020-116861GB-I00]
- Junta de Castilla y Leon [VA224P20, VA062G18]
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The study found that the mechanism for the formation of homocoupling products when [Cu(bipy)(C6F5)] reacts with Rf-I mainly involves transmetalation from [Cu(bipy)(C6F5)] to Cu(III) intermediates formed in the oxidative addition step. Density functional theory calculations showed that the interaction between these Cu(III) species and the starting Cu(I) complex involves a Cu(I)-Cu(III) electron transfer and the formation of an iodine bridge between the metals.
[Cu(bipy)(C6F5)] reacts with most aryl iodides to form heterobiphenyls by cross-coupling, but when Rf-I is used (Rf = 3,5-dicholoro-2,4,6-trifluorophenyl), homocoupling products are also formed. Kinetic studies suggest that, for the homocoupling reaction, a mechanism based on transmetalation from [Cu(bipy)-(C6F5)] to Cu(III) intermediates formed in the oxidative addition step is at work. Density functional theory calculations show that the interaction between these Cu(III) species and the starting Cu(I) complex involves a Cu(I)-Cu(III) electron transfer concerted with the formation of an iodine bridge between the metals and that a fast transmetalation takes place in a dimer in a triplet state between two Cu(II) units.
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