Ab initio study of the stepwise vs concerted fragmentation pathways in microhydrated thymine radical cations

Chemistry : a European Journal
Abderrahamane SemmeqSaid Ouaskit

Abstract

Thymine radiation induced fragmentation is characterized by the ring opening and the loss of HNCO/NCO. These pathways have been investigated using DFT calculations in the presence of zero, one and two water molecules. In addition to the already characterize stepwise fragemntation mechanism we propose a novel concerted pathway reported here for the first time. We show that both mechanisms are competitive with activation energies in gas phase of 2.05 eV and 2.00 eV, respectively. The effect of microhydration on these mechanisms are examined based on the most stable conformations found by an exploration of the potential energy surface performed using DFT based ab initio molecular dynamics. Microhydration is also accompanied by an increase in the activation energies with respect to gas phase amounting to 0.47 eV, an increase that is associated to a stabilizing effect of water in agreement with recent experimental studies. However, we also point out that this effect is greatly dependent on the specific water arrangement around thymine and could be limited to only 0.13 eV for some configurations.

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Citations

Oct 13, 2021·ChemPlusChem·Abderrahmane SemmeqAntonio Monari

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