Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance upgrade on Thursday 4th of May 2017 from 8.00am to 9.00am (BST).

During this time our websites will be offline temporarily. If you have any questions please use the feedback button on this page. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 12, 2017
Previous Article Next Article

Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation

Author affiliations

Abstract

In this paper, we report a combined theoretical and experimental study of coronene:water interactions in low temperature argon matrices. The theoretical calculations were performed using the mixed density functional-based tight binding/force field approach. The results are discussed in the light of experimental matrix isolation FTIR spectroscopic data. We show that, in the solid phase, (C24H12)(H2O)n (n ≤ 6) σ-type complexes, i.e. with water molecules coordinated on the edge of coronene, are formed, whereas in the gas phase, π-interaction is preferred. These σ-complexes are characterised by small shifts in water absorption bands and a larger blue shift of the out-of-plane γ(CH) deformation of coronene, with the shift increasing with the number of complexed water molecules. Such σ interaction is expected to favour photochemical reaction between water and coronene at the edges of the coronene molecule, leading to the formation of oxidation products at low temperature, even in the presence of only a few water molecules and at radiation energies below the ionisation potential of coronene.

Graphical abstract: Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 15 Dec 2016, accepted on 21 Feb 2017 and first published on 21 Feb 2017


Article type: Paper
DOI: 10.1039/C6CP08559H
Citation: Phys. Chem. Chem. Phys., 2017,19, 8516-8529
  •   Request permissions

    Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation

    A. Simon, J. A. Noble, G. Rouaut, A. Moudens, C. Aupetit, C. Iftner and J. Mascetti, Phys. Chem. Chem. Phys., 2017, 19, 8516
    DOI: 10.1039/C6CP08559H

Search articles by author