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Stabilities of nanohydrated thymine radical cations: insights from multiphoton ionization experiments and ab initio calculations

Pandey, R., Lalande, M., Ryszka, M., Limão-Vieira, P., Mason, Nigel, Poully, J.-C., Eden, S. (2017) Stabilities of nanohydrated thymine radical cations: insights from multiphoton ionization experiments and ab initio calculations. European Physical Journal D, 71 (7). ISSN 1434-6060. (doi:10.1140/epjd/e2017-70827-1) (KAR id:74648)

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https://doi.org/10.1140/epjd/e2017-70827-1

Abstract

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: Article
DOI/Identification number: 10.1140/epjd/e2017-70827-1
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Nigel Mason
Date Deposited: 28 Jun 2019 15:38 UTC
Last Modified: 28 Jun 2019 15:39 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/74648 (The current URI for this page, for reference purposes)
Mason, Nigel: https://orcid.org/0000-0002-4468-8324
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