Interaction of ethylene glycol–water clusters with aromatic surfaces

Abstract

The gas phase geometries of ethylene glycol–water (EG_mW_n) (where m = 0–4, n = 0–4; m + n ≤ 4) clusters adsorbed on a fragment of carbon nanotube have been investigated using density functional theory based M05-2X and ωB97XD methods employing various basis sets. With a view to assess the effect of curvature on the hydrogen bonding pattern between ethylene glycol and water molecules, calculations on intermolecular complexes comprising a planar aromatic surface and EG_mW_n clusters have been carried out. Results obtained from the electronic structure calculations and Bader's electron density analysis reveal that C–H⋯π, O–H⋯π and lone pair⋯π interactions are predominant in the stabilization of EG_mW_n and the corresponding complexes with fragments of a carbon nanotube and graphene. Further, the role of the π-cloud on the stability of EG_mW_n is illustrated by comparing the interaction energies of clusters in the presence and absence of an aromatic surface.