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- W2060196687 abstract "The chemical and physicochemical properties of purine derivatives and isomers have received special attention for several years. The Density Functional Theory study of three-protonated hypoxanthine3+ is presented here. Total molecular energies, relative energetic stabilities, several molecular and electronic structure properties, ΔḠ values of the heterocyclic protonic transfer processes, the isomeric equilibrium constant and the IR vibrational spectra for the two possible enolic isomeric forms of tricationic hypoxanthine were calculated. The theoretical properties are discussed and compared with those homologues for the most stable tautomers showing lower protonation levels. The resulting theoretical trends for several properties are then employed successfully to analyze some features of the experimental physicochemical and chemical behavior of hypoxanthine, thus leading to postulate some factors associated with the remarkable instability of hypoxantine3+." @default.
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- W2060196687 date "2000-11-01" @default.
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- W2060196687 title "Density functional study of three-protonated hypoxanthine 3+ isomeric forms" @default.
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- W2060196687 doi "https://doi.org/10.1016/s0166-1280(00)00519-4" @default.
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