Edinburgh Research Explorer

Can dispersion forces govern aromatic stacking in an organic solvent?

Dataset

Related Edinburgh Organisations

PublisherEdinburgh DataShare
Temporal coverage1 Sep 2009 - 1 Aug 2015
Date made available12 Nov 2015

Description

.xyx coordinates of minimised complex geometries, NMR characterisation and titration data.

Abstract

Experimental support for the dominance of van der Waals dispersion forces in aromatic stacking interactions occurring in organic solution is surprisingly limited. Here, we have examined the size-dependence of aromatic stacking in an organic solvent. The interaction energy was found to vary by ~7.5 kJ mol–1 on going from a phenyl-phenyl to an anthracene-pyrene stack. Strikingly, the experimental data were highly correlated with dispersion energies determined using symmetry-adapted perturbation theory (SAPT), while the induction, exchange, electrostatic and solvation energy components correlated poorly. Both the experimental data and the SAPT-dispersion energies gave high-quality correlations with the change in solvent accessible area upon complexation. Thus, the size-dependence of aromatic stacking interactions is consistent with the dominance of van der Waals dispersion forces even in the presence of a competing polarizable solvent.

Data Citation

Cockroft, Scott; Yang, Lixu. (2015). Can dispersion forces govern aromatic stacking in an organic solvent?, 2009-2015 [dataset]. University of Edinburgh. EaStCHEM School of Chemistry. http://dx.doi.org/10.7488/ds/326.

ID: 24760425