1. John Kelly Spectroscopic and Computational Characterization of Hydrated Pyrimidine Anions 1 University of Mississippi Oxford, MS, USA

2. Radiation Damage to DNA 2 Questions Where is the transfer happening? How do LEEs interact with DNA at the molecular lever? What happen in the hydration layer after electron transfer?

3. 3 Computationally Characterizing Hydrated Pyrimidine Anions Computational Study – Ole Miss Photoelectron Spectroscopy – Prof. Kit Bowen (JHU) Infrared Spectroscopy – Ole Miss 1 2 3 4 5 6 7 8 90 110 130 150 170 190 210 230 [Py∙(H 2 O) n ] −

4. 4 Computationally Characterizing Hydrated Pyrimidine Anions

5. 5 The optimized [Py∙(H 2 O) n ] − (n=1-5) UB3LYP/6-31++G (2df,2pd) with two approaches: 1.Added electron to optimized hydrated pyrimidine neutral 2.Added known hydrated electron structures to pyrimidine molecule e –e – + + – optimization Computationally Characterizing Hydrated Pyrimidine Anions

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8. Charge Localization of Excess Electron 8 Structures of select [Py∙(H 2 O) n ] − (n=1-5) cluster anions optimized at the B3LYP/6-31**G(2df.2pd) level of theory displaying the singly occupied molecular orbital (SOMO).

9. Experiment vs. Theory 9

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11. Acknowledgements 11 Dr. Nathan Hammer Dr. Greg Tschumper The Hammer Group Dr. Kit Bowen (JHU) National Science Foundation MS EPSCoR

12. 12 Computationally Characterizing Hydrated Pyrimidine Anions

13. 13 Computationally Characterizing Hydrated Pyrimidine Anions