The energetic stability and structural and electronic properties of all the ketonic and enolic tautomers of neutral hypoxanthine are studied at the level of density functional theory. We also study the influence of temperature on the tautomeric equilibria and the IR vibrational spectrum of this heterocycle in the gas phase in terms of the contributions of several tautomers. We found that the two N(1)-H ketonic tautomers of hypoxanthine are the energetically most stable ones and represent the main contribution to the experimental IR spectrum. The calculated properties and the potential chemical behavior suggested for hypoxanthine from the theoretical study are in remarkable agreement with the experimental data reported up to date.

The synthesis in aqueous solution and pH = 1.0 of several novel Cu(II) compounds with allopurinol and hypoxanthine as heterocyclic ligands and X = Cl(-), Br(-), NO(3)(-), SO(4)(2-), and ClO(4)(-) as anions, together with their spectral and magnetic characterization, is reported. The studies of the Cu(II) systems with these heterocycles and Cl(-) or Br(-) support their Cu(II)(L)(2)(X)(2) character and their interactions through halogen atoms as bridging ligands, leading to a very weak antiferromagnetic coupling. For the Cu(II) compounds with hypoxanthine and X = NO(3)(-), SO(4)(-), or ClO(4)(-), new examples of the cupric acetate type are obtained, showing in all cases similar strong antiferromagnetic coupling. These three cases are new examples of the scarce Cu(II) dinuclear compounds with bridging hypoxanthine which have been reported up to now.

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