Solvation Effects on Dissociative Electron Attachment to Thymine

Maeve McAllister, Nazila Kazemigazestane, Liam T. Henry, Bin Gu, Ilya Fabrikant, Gareth A Tribello, Jorge J Kohanoff

Research output: Contribution to journalArticle

6 Citations (Scopus)
60 Downloads (Pure)

Abstract

Ionizing radiation can excite the cellular medium to produce secondary electrons that can subsequently cause damage to DNA. The damage is believed to occur via dissociative electron attachment (DEA). In DEA, the electron is captured by a molecule in a resonant antibonding state and a transient negative ion (TNI) is formed. If this ion survives against electron autodetachment then bonds within the molecule may dissociate as energy is transferred from the electronic degrees of freedom into vibrational modes of the molecule. We present a model for studying the effect that transferring kinetic energy into the vibrational modes of a molecule in this way has on a DNA nucleobase. We show that when the base is in an aqueous environment, dissociation is affected by interactions with the surrounding water molecules. In particular hydrogen bonding between the nucleobase and the solvent can suppress the dissociative channel.

Original languageEnglish
Pages (from-to)1537-1544
Number of pages8
JournalJ. Phys. Chem. B
Volume123
Issue number7
Early online date29 Jan 2019
DOIs
Publication statusEarly online date - 29 Jan 2019

ASJC Scopus subject areas

  • Chemistry(all)
  • Physics and Astronomy(all)
  • Biochemistry, Genetics and Molecular Biology(all)

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