Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts
Daniel Sethio, Gerardo Raggi, Roland Lindh, Máté Erdélyi
Abstract
halogen bond.
Topics & Concepts
HalogenPerturbation theory (quantum mechanics)Halogen bondComputational chemistryChemical shiftIonChemistrySupramolecular chemistryMoleculePhysicsPhysical chemistryQuantum mechanicsOrganic chemistryAlkylCrystallography and molecular interactionsInorganic Fluorides and Related CompoundsSolid-state spectroscopy and crystallography