Hypervalent Iodine(III) Compounds as Biaxial Halogen Bond Donors
Flemming Heinen, Elric Engelage, Christopher J. Cramer, Stefan M. Huber
Abstract
H NMR spectroscopy and isothermal titration calorimetry. Clear evidence for biaxial binding was obtained in two model systems, and the association strengths increased by 2 orders of magnitude. These findings were corroborated by density functional theory calculations (which reproduced the trend well but underestimated the absolute binding constants) and a cocrystal featuring biaxial coordination of a diamide to the unhindered iodolium compound.
Topics & Concepts
ChemistryHypervalent moleculeHalogenHalogen bondLewis acids and basesElectrophileIsothermal titration calorimetryIodineCocrystalNuclear magnetic resonance spectroscopyComputational chemistryTitrationDensity functional theoryStereochemistryOrganic chemistryMoleculePhysical chemistryAlkylHydrogen bondCatalysisCrystallography and molecular interactionsVanadium and Halogenation ChemistryCrystal structures of chemical compounds