Solvation Effects on Dissociative Electron Attachment to Thymine
Research output: Contribution to journal › Article
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.