Interaction of ethylene glycol–water clusters with aromatic surfaces

Kumar, R. Mahesh ; Baskar, Prathab ; Balamurugan, K. ; Das, Sumitesh ; Subramanian, V. (2013) Interaction of ethylene glycol–water clusters with aromatic surfaces RSC Advances, 3 (21). pp. 7798-7807. ISSN 2046-2069

Full text not available from this repository.

Official URL: http://pubs.rsc.org/en/content/articlelanding/2013...

Related URL: http://dx.doi.org/10.1039/C3RA23338C

Abstract

The gas phase geometries of ethylene glycol–water (EGmWn(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 EGmWn 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 EGmWn and the corresponding complexes with fragments of a carbon nanotube and graphene. Further, the role of the π-cloud on the stability of EGmWn is illustrated by comparing the interaction energies of clusters in the presence and absence of an aromatic surface.

Item Type:Article
Source:Copyright of this article belongs to Royal Society of Chemistry.
ID Code:107202
Deposited On:01 Dec 2017 12:34
Last Modified:01 Dec 2017 12:34

Repository Staff Only: item control page