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A Topological Analysis of the Electron Density in Anion–π Interactions
Author(s) -
Garau Carolina,
Frontera Antonio,
Quiñonero David,
Ballester Pablo,
Costa Antoni,
Deyà Pere M.
Publication year - 2003
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200300886
Subject(s) - ion , quadrupole , molecule , electron , chemistry , chemical physics , electron density , aromaticity , chloride , computational chemistry , physics , crystallography , topology (electrical circuits) , atomic physics , organic chemistry , mathematics , quantum mechanics , combinatorics
Novel nonbonding interaction: The “atoms in molecules” (AIM) and the molecular interaction potential with polarization (MIPp) tools are successfully used i) to predict the energetic characteristics of π complexes of the chloride anion with electron‐deficient aromatic rings (see graphic), which have a positive quadrupole moment and ii) to analyze the physical nature of this novel nonbonding interaction in detail.