Understanding the Interplay between the Nonvalence and Valence States of the Uracil Anion upon Monohydration

Anstöter, Cate S.; Matsika, Spiridoula

doi:10.1021/acs.jpca.0c07407

Understanding the Interplay between the Nonvalence and Valence States of the Uracil Anion upon Monohydration

Journal Article · Mon Oct 26 00:00:00 EDT 2020 · The Journal of Physical Chemistry A

DOI:https://doi.org/10.1021/acs.jpca.0c07407· OSTI ID:2999370

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Temple University, Philadelphia, PA (United States)

In this work we present an ab initio investigation into the effect of monohydration on the interaction of uracil with low energy electrons. Electron attachment and photodetachment experimental studies have previously shown dramatic changes in uracil upon solvation with even a single water molecule, due to an inversion of the character of the ground state of the anion. Here we explore the interplay between the nonvalence and valence states of the uracil anion, as a function of geometry and site of solvation. Our model provides unambiguous interpretation of previous photoelectron studies, reproducing the binding energies and photoelectron images for bare uracil and a single isomer of the U•(H₂O)₁ cluster. Furthermore, the results of this study provide insight into how electrons may attach to hydrated nucleobases. These results lay the foundations for further investigations into the effect of microhydration on the electronic structure and electron capture dynamics of nucleobases.

View Accepted Manuscript (DOE)

Research Organization:: Princeton University, NJ (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; SC0019394

OSTI ID:: 2999370

Alternate ID(s):: OSTI ID: 1853196

Journal Information:: The Journal of Physical Chemistry A, Journal Name: The Journal of Physical Chemistry A Journal Issue: 44 Vol. 124; ISSN 1089-5639; ISSN 1520-5215

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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