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Density functional study of neutral allopurinol tautomeric forms

✍ Scribed by Costas, Mar�a Eugenia; Acevedo-Ch�vez, Rodolfo

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
172 KB
Volume
20
Category
Article
ISSN
0192-8651

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✦ Synopsis

Optimized structures and total molecular energy density functional theory calculations for the 14 possible neutral allopurinol tautomers Ž . Ž . Ž . Ž . give the decreasing stability order N 1 -HrN 5 -H ) N 2 -HrN 5 -H ) Ž . cis-enolicrN 1 -H for the three most stable forms. Several molecular and electronic structure properties, the stabilities in oxidation and reduction processes, the tautomeric equilibrium constants, and the IR vibrational spectra Ž . were obtained for these. Those properties corresponding to the ketonic N 5 -H forms are discussed and compared with the theoretical ones for the two most stable species of the isomer hypoxanthine. A noticeable agreement is found between the predicted properties and the experimental behavior known up to date for both isomers.

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