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- W2008431508 abstract "The chemical and physicochemical properties of the purine isomer allopurinol have been subject of study from experimental and theoretical points of view. In this paper, the density functional theory study of allopurinol1+ was carried out. Full geometry optimization and energy calculations for the 16 possible tautomers were performed. The sequence of the three most stable species is independent of the functionals and basis sets explored. Several molecular and electronic structure properties of K257, cE27 and K125 tautomers were calculated. Thermodynamic parameters concerning the heterocyclic protonic transfer and tautomeric processes were also obtained. These were employed to calculate the theoretical IR vibrational spectrum of allopurinol1+ in gas phase, and the assignment of vibrational modes for the most stable K257 tautomer was carried out. The theoretical properties of K257 are compared with those of neutral allopurinol. Both are matched with those of purine derivative hypoxanthine at the same protonation levels. Common and different features are found, which are compared with those inferred from the chemical and physicochemical behavior experimentally shown by the two isomers in condensed phase." @default.
- W2008431508 created "2016-06-24" @default.
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- W2008431508 creator A5033900419 @default.
- W2008431508 creator A5058980147 @default.
- W2008431508 date "2000-06-01" @default.
- W2008431508 modified "2023-10-01" @default.
- W2008431508 title "Density functional study of the monocationic allopurinol tautomers" @default.
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- W2008431508 doi "https://doi.org/10.1016/s0166-1280(00)00358-4" @default.
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