Reconciling experiment and theory in the use of aryl-extended calix[4]pyrrole receptors for the experimental quantification of chloride-π interactions in solution.

ABSTRACT: In this manuscript we consider from a theoretical point of view the recently reported experimental quantification of anion-π interactions (the attractive force between electron deficient aromatic rings and anions) in solution using aryl extended calix[4]pyrrole receptors as model systems. Experimentally, two series of calix[4]pyrrole receptors functionalized, respectively, with two and four aryl rings at the meso positions, were used to assess the strength of chloride-π interactions in acetonitrile solution. As a result of these studies the contribution of each individual chloride-π interaction was quantified to be very small (<1 kcal/mol). This result is in contrast with the values derived from most theoretical calculations. Herein we report a theoretical study using high-level density fu

SUBMITTER: Bauza A 

PROVIDER: S-EPMC4425116 | biostudies-literature | 2015 Apr

REPOSITORIES: biostudies-literature