Modeling the Supramolecular Properties of Aliphatic-Aromatic Hydrocarbons with Convex-Concave Topology

Abstract

The molecular tweezers 1 a and 1 b have an electrostatic potential on the concave sides of the molecule which is surprisingly negative for hydrocarbons. According to semiempirical calculations this is a general phenomenon in nonconjugated π-electron systems with concave-convex topology, and it explains the receptor properties of 1 a and 1 b.