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Ionization and fragmentation of uracil upon microhydration

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Abstract

We study at the DFT level the ionization and the fragmentation of uracil in the presence of zero, one and two water molecules, to unravel the effect of microhydration on the reactivity of this nucleobase. We show that the microhydration lowers the adiabatic and vertical ionization potentials by 0.41 eV and 0.22 eV, respectively. Furthermore, microhydration increases the activation energies of the different dissociation channels up to 0.5 eV and restricts the formation of some fragments, in particular those corresponding to the C5–C6 fragmentation pathway. For the first time, our theoretical study shows new transition states and minima not found for the gas phase, hence indicating a change in the fragmentation mechanisms, as well as a stabilizing effect of microhydration, confirming previous experimental studies.

Graphical abstract: Ionization and fragmentation of uracil upon microhydration

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Publication details

The article was received on 05 Dec 2018, accepted on 05 Feb 2019 and first published on 06 Feb 2019


Article type: Paper
DOI: 10.1039/C8CP07452F
Citation: Phys. Chem. Chem. Phys., 2019, Advance Article

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    Ionization and fragmentation of uracil upon microhydration

    A. Semmeq, S. Ouaskit, A. Monari and M. Badawi, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C8CP07452F

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