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

Phys Chem Chem Phys. 2024 Oct 17;26(40):25762-25766. doi: 10.1039/d4cp02647k.

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.