Ultrafast radiation chemistry of glycine in aqueous solution

Abstract

Investigating the ultrafast dynamics of primary biological compounds is crucial for gaining insights into radiation damage. We computationally investigate the ionization-induced dynamics of glycine in an aqueous solution. By employing fewest-switches-surface hopping simulations, we specifically address ionization in different orbital levels of the glycine molecule as well as in water molecules in its solvation shell. Upon ionization, glycine undergoes rapid fragmentation on the Cα–C bond, resulting in the formation of CO2 and the methylamine (+H3NH2C⋅) radical. Our analysis shows that the solvation shell has little effect on the fragmentation dynamics. When ionized in water, or a deeper valence orbital of glycine, the system first relaxes to the ground state, involving the transfer of the valence hole between water and glycine. The associated redox reaction exemplifies the oxidizing power of H2O⋅+.