The Effect of Aqueous Medium on Nucleobase Shape Resonances: Insights from Microsolvation

TL;DR

This study investigates how microsolvation with water molecules influences the shape resonances of uracil, revealing stabilization and transition to bound states with increasing water molecules, using advanced computational methods.

Contribution

It provides new insights into how microsolvation affects nucleobase resonances, demonstrating the stabilization and potential bound state formation of uracil resonances with water molecules.

Findings

Resonance energies decrease with more water molecules.

Resonance lifetimes increase as microsolvation increases.

Ten water molecules can convert the lowest resonance into a bound state.

Abstract

We have studied the effect of microhydration on the shape resonances of uracil nucleobase. The resonance parameters were determined using the resonance via Pad\'e approach along with the efficient wave function-based EA-EOM-DLPNO-CCSD method. Our results showed that the uracil resonances become stabilized with an increase in the extent of microsolvation. The energy of the resonances decreased, and the lifetime increased as the number of water molecules surrounding uracil was increased. It showed that ten water molecules are sufficient to make the lowest shape resonance of uracil a bound radical anionic state. Our results also indicate that the lowest energy resonance state may become a bound state under bulk solvation.