Oxidative ability of organic iodine() reagents: a theoretical assessment

Computational prediction of the oxidative ability of hypervalent iodine reagents has been performed based on redox potentials, calculated at the B3LYP/6-311+G(d,p) level of theory with the SDD ECP46MDF pseudopotential and its adapted basis set for the iodine atom. It was shown that the main factor d...

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Bibliographic Details
Published in:New journal of chemistry 2020-05, Vol.44 (17), p.751-757
Main Authors: Radzhabov, Maxim R, Sheremetev, Aleksei B, Pivina, Tatyana S
Format: Article
Language:English
Subjects:
Aromatic compounds
Iodine
Reagents
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Summary:Computational prediction of the oxidative ability of hypervalent iodine reagents has been performed based on redox potentials, calculated at the B3LYP/6-311+G(d,p) level of theory with the SDD ECP46MDF pseudopotential and its adapted basis set for the iodine atom. It was shown that the main factor determining the power of Ar-I(L) 2 as an oxidative reagent is the nature of the ligands at the iodine atom. The presence of strong electron-withdrawing substituents in the aromatic ring, as well as the use of a highly polar solvent, provides an increase in the oxidative ability of Ar-I(L) 2 . Computational prediction of the oxidative ability of hypervalent iodine reagents was performed based on redox potentials, calculated at the B3LYP/6-311+G(d,p) level of theory with the SDD ECP46MDF pseudopotential for the iodine atom.
ISSN:1144-0546
1369-9261
DOI:10.1039/d0nj00837k