Electron Attachment to the Nucleobase Uracil in Diethylene Glycol: The Signature of a Doorway

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Abstract
The cellular environment plays a significant role in low energy electron‐mediated radiation damage to genetic materials. In this study, we have modeled the effect of the bulk medium on electron attachment to nucleobases in diethylene glycol (DEG) using uracil as a test case, in accordance with recent experimental work on the observation of dissociative quasi‐free electron attachment to nucleoside via excited anion radical in solution (in DEG). Our EOM‐CCSD‐based quantum mechanical/molecular mechanical (QM/MM) simulations indicate that the electron scavenging by uracil in DEG is much slower than that observed in the aqueous medium due to its viscosity. This work also establishes that a doorway mechanism exists in uracil microsolvated and bulk solvated with DEG, with the dipole‐bound state and solvent‐bound state acting as doorway states, respectively.
Funding Information
  • Indian Space Research Organisation (RD/0122-ISROC00-004)
  • National Science Foundation (CHE-1920110)

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