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

Pandey, Rahul; Lalande, Mathieu; Ryszka, Michal; Limão-Vieira, Paulo; Mason, Nigel J.; Poully, Jean-Christophe and Eden, Samuel (2017). Stabilities of nanohydrated thymine radical cations: insights from multiphoton ionization experiments and ab initio calculations. The European Physical Journal D, 71(7), article no. 190.

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

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.

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