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- Title
Stabilities of nanohydrated thymine radical cations: insights from multiphoton ionization experiments and ab initio calculations.
- Authors
Pandey, Rahul; Lalande, Mathieu; Ryszka, Michal; Limão-Vieira, Paulo; Mason, Nigel; Poully, Jean-Christophe; Eden, Samuel
- Abstract
Multi-photon ionization experiments have been carried out on thymine-water clusters in the gas phase. Metastable HO loss from T(HO) was observed at n ≥ 3 only. Ab initio quantum-chemical calculations of a large range of optimized T(HO) 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 HO loss in the experimental data. The lowest-energy conformers of T(HO) and T(HO) 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. Graphical abstract:
- Subjects
MULTIPHOTON ionization; THYMINE; GAS phase reactions; CONFORMERS (Chemistry); INTERMOLECULAR interactions
- Publication
European Physical Journal D (EPJ D), 2017, Vol 71, Issue 7, p1
- ISSN
1434-6060
- Publication type
Article
- DOI
10.1140/epjd/e2017-70827-1