Abstract
The intermolecular and intramolecular noncovalent interactions involving π‐aromatic compounds have attracted increasing attention over the last decades in chemistry, biology and material sciences. In this review, we discuss contemporary computational studies on the nature and strength of H‐π, π‐π, and anion‐π interactions. We emphasize how modern quantum theoretical approaches ahead of experiment can provide insight into the design of new materials and devices by tuning the π‐interactions in cooperative and competitive manners. Usefulness of such approaches towards designing new materials is demonstrated with some examples of molecular recognition/sensing, self‐assembly/engineering, receptors, catalysts, supramolecules, graphene, and other two‐dimensional (2D) materials/devices. © 2016 Wiley Periodicals, Inc.
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