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Substituent Effects on Non‐Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry
Author(s) -
Raju Rajesh K.,
Bloom Jacob W. G.,
An Yi,
Wheeler Steven E.
Publication year - 2011
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.201100542
Subject(s) - substituent , chemistry , computational chemistry , aromaticity , stacking , non covalent interactions , context (archaeology) , covalent bond , nanotechnology , molecule , stereochemistry , organic chemistry , materials science , hydrogen bond , paleontology , biology
Non‐covalent interactions with aromatic rings pervade modern chemical research. The strength and orientation of these interactions can be tuned and controlled through substituent effects. Computational studies of model complexes have provided a detailed understanding of the origin and nature of these substituent effects, and pinpointed flaws in entrenched models of these interactions in the literature. Here, we provide a brief review of efforts over the last decade to unravel the origin of substituent effects in π‐stacking, XH/π, and ion/π interactions through detailed computational studies. We highlight recent progress that has been made, while also uncovering areas where future studies are warranted.