From weak to strong interactions between halogen and noble gas atoms in halonium complexes

Abstract

Halonium cations can interact through a halogen bond with individual noble gas atoms. These bonds can vary widely in strength from 1 to 25 kcal mol⁻¹. Quantum chemical analyses consider X to be attached to a propyl group, pyridine N, or Xe atom, with X = Cl, Br, and I, interacting with Ar, Kr, and Xe atoms. The most weakly bound dyads are bound primarily by electrostatics, but charge transfer takes a larger role for the more tightly held complexes.