Pandey, Rahul; Lalande, Mathieu; Ryszka, Michal; Limão-Vieira, Paulo; Mason, Nigel J.; Poully, Jean-Christophe and Eden, Samuel
(2017).
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| DOI (Digital Object Identifier) Link: | https://doi.org/10.1140/epjd/e2017-70827-1 |
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| Google Scholar: | Look up in Google Scholar |
Abstract
Multi-photon ionization experiments have been carried out on thymine-water clusters in the gas phase. Metastable H2O loss from T+(H2O)n was observed at n ≥ 3 only. Ab initio quantum-chemical calculations of a large range of optimized T+(H2O)n conformers have been performed up to n = 4, enabling binding energies of water to be derived. These decrease smoothly with n, consistent with the general trend of increasing metastable H2O loss in the experimental data. The lowest-energy conformers of T+(H2O)3 and T+(H2O)4 feature intermolecular bonding via charge-dipole interactions, in contrast with the purely hydrogen-bonded neutrals. We found no evidence for a closed hydration shell at n = 4, also contrasting with studies of neutral clusters.
| Item Type: | Journal Item |
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| Copyright Holders: | 2017 The Authors |
| ISSN: | 1434-6079 |
| Academic Unit/School: | Faculty of Science, Technology, Engineering and Mathematics (STEM) > Physical Sciences Faculty of Science, Technology, Engineering and Mathematics (STEM) |
| Interdisciplinary Research Centre: | Centre for Earth, Planetary, Space and Astronomical Research (CEPSAR) |
| Item ID: | 50482 |
| Depositing User: | Sam Eden |
| Date Deposited: | 15 Aug 2017 13:33 |
| Last Modified: | 15 Aug 2017 13:42 |
| URI: | http://oro.open.ac.uk/id/eprint/50482 |
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