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Is Aerogen–π Interaction Capable of Initiating the Noncovalent Chemistry of Group 18?
Author(s) -
Miao Junjian,
Song Bo,
Gao Yi
Publication year - 2015
Publication title -
chemistry – an asian journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.18
H-Index - 106
eISSN - 1861-471X
pISSN - 1861-4728
DOI - 10.1002/asia.201500785
Subject(s) - non covalent interactions , chemistry , van der waals force , delocalized electron , interaction energy , computational chemistry , ab initio , ab initio quantum chemistry methods , chemical physics , hydrogen bond , molecule , organic chemistry
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 XeO 3 ⋅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.