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Ozone–Water Interaction Revisited Through [(O3)m···(H2O)n] Clusters

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Abstract

Ozone–water clusters (O3)m···(H2O)n (n = 2, 4, 5, 8, 10 and m = 1–5) have been theoretically investigated using density functional theory, with appropriate correction for BSSE that allow the accurate calculation of binding energies and change in enthalpies for the formation of clusters. For comparison, water clusters (H2O)n (n = 2, 4, 5, 8, 10) have also been studied at the same level of theory. The results presented herein provide a detailed understanding of the binding of ozone with water clusters of varying sizes. While the earlier reports on ozone–water interaction considered 1:1 complexes, the present study discusses the maximum binding capacity of varied sized water clusters towards ozone molecules. This is an important and interesting observation to decide the nature of interaction between ozone molecules and water clusters in light of the debacle between Van der Waals interactions and H-bonding. The study concludes that the maximum number of ozone molecules complexing with a water cluster is directly proportional to the number of hydrogen atoms available in the cluster for hydrogen bonding (H-bonding). In contrast to the previous studies, the present work emphasizes the binding of water clusters with ozone molecules through H-bonding instead of dipole–dipole interactions.

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Acknowledgements

N.G. is grateful to Prof. B. M. Deb for discussions that provided new insights to the observations.

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Authors and Affiliations

  1. Department of Chemistry and Centre for Advanced Studies in Chemistry, Panjab University, Chandigarh, 160014, India

    Sarita Yadav, Shriya Nawani & Neetu Goel

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  1. Sarita Yadav
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Correspondence to Neetu Goel.

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Yadav, S., Nawani, S. & Goel, N. Ozone–Water Interaction Revisited Through [(O3)m···(H2O)n] Clusters. J Clust Sci 28, 1693–1708 (2017). https://doi.org/10.1007/s10876-017-1177-1

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