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Inorganics 2017, 5(2), 20;

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK
Author to whom correspondence should be addressed.
Academic Editor: Stefan T. Bromley
Received: 7 February 2017 / Revised: 22 March 2017 / Accepted: 24 March 2017 / Published: 31 March 2017
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The Basin Hopping search method is used to find the global minima (GM) and map the energy landscapes of thiocyanate-water clusters, (SCN)(H2O)n with 3–50 water molecules, with empirical potentials describing the ion-water and water-water interactions. (It should be noted that beyond n = 23, the lowest energy structures were only found in 1 out of 8 searches so they are unlikely to be the true GM but are indicative low energy structures.) As for pure water clusters, the low energy isomers of thiocyanate-water clusters show a preponderance of fused water cubes and pentagonal prisms, with the weakly solvated thiocyanate ion lying on the surface, replacing two water molecules along an edge of a water polyhedron and with the sulfur atom in lower coordinated sites than nitrogen. However, by comparison with Density Functional Theory (DFT) calculations, the empirical potential is found to overestimate the strength of the thiocyanate-water interaction, especially O–H⋯S, with low energy DFT structures having lower coordinate N and (especially) S atoms than for the empirical potential. In the case of these finite ion-water clusters, the chaotropic (“disorder-making”) thiocyanate ion weakens the water cluster structure but the water molecule arrangement is not significantly changed. View Full-Text
Keywords: thiocyanate; hydrated ions; molecular clusters; energy landscapes; global optimisation thiocyanate; hydrated ions; molecular clusters; energy landscapes; global optimisation

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Smeeton, L.C.; Hey, J.C.; Johnston, R.L. Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters. Inorganics 2017, 5, 20.

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