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The reactivity of 5-fluorouracil toward several nucleophilic reagents in both gas phase and solution has been studied using density functional theory. We have carried out the reaction in two steps, first the bimolecular decomposition of the fluorouracil molecule to the uracil anion and radical and the next step, the dissociation of the bimolecular complex to the uracil anion, the radical, and the fluorinated free radical. The free energy of the two steps and the kinetic constant for the decomposition of the fluorouracil molecule to the uracil anion and radical were computed using the gauge-including projector augmented wave (GIPAW) and the density functional theory with the BLYP and TPSS functionals. Our computed results show a good agreement with the experimental data. The structures and energies of the stationary points were also computed with the MP2/aug-cc-pVTZ level of theory. The structures of the neutral and the ionic species resulting from the two decomposition pathways were also compared with experimentally determined structures.The Greatest Guide To fire hydrant near me
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