Oxidative ability of organic iodine(<scp>iii</scp>) reagents: a theoretical assessment
Maxim R. Radzhabov, Алексей Б. Шереметев, T. S. Pivina
Abstract
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.
Topics & Concepts
Hypervalent moleculeChemistryIodineReagentOxidative phosphorylationPseudopotentialRedoxComputational chemistryAtom (system on chip)Inorganic chemistryPhysical chemistryOrganic chemistryBiochemistryAtomic physicsComputer sciencePhysicsEmbedded systemOxidative Organic Chemistry ReactionsOrganic Chemistry Cycloaddition ReactionsFree Radicals and Antioxidants