Abstract
The interactions between atoms of noble gases and π systems are generally considered as van der Waals interaction, which have not attracted attention yet. Herein, we present high-level ab initio calculations to show the unexpected noncovalent interaction between a covalently bonded noble gas atom and a delocalized aromatic π electron using XeO3⋅benzene as the prototype. The CCSD(T)/CBS reference data show its strength amounting to -10.2 kcal mol(-1), comparable to a typical H-bond or an anion-π interaction. The energy decomposition analysis reveals that the aerogen-π interaction is favored by the electrostatic interaction (27.7%), the induction (13.4%), and the dispersion (21.6%). This interaction may prompt us to consider the noncovalent chemistry of aerogen derivatives in the near future.
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