Stabilities of nanohydrated thymine radical cations

insights from multiphoton ionization experiments and ab initio calculations

Rahul Pandey, Mathieu Lalande, Michal Ryszka, Paulo Limão-Vieira, Nigel J. Mason, Jean Christophe Poully, Samuel Eden

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6 Citations (Scopus)

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. Graphical abstract: [Figure not available: see fulltext.].

Original languageEnglish
Article number190
JournalEuropean Physical Journal D
Volume71
Issue number7
DOIs
Publication statusPublished - 1 Jul 2017

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Keywords

  • NUCLEIC-ACID BASES
  • GAS-PHASE
  • PROTON-TRANSFER
  • DNA-BASE
  • ADENINE
  • SPECTROSCOPY
  • NUCLEOBASES

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