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Density functional study of the monocationic allopurinol tautomers

✍ Scribed by R. Villegas-Ortega; M.E. Costas; R. Acevedo-Chávez

Book ID
114140949
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
596 KB
Volume
504
Category
Article
ISSN
0166-1280

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Density functional study of neutral allo
Density functional study of neutral allopurinol tautomeric forms
✍ Costas, Mar�a Eugenia; Acevedo-Ch�vez, Rodolfo 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 172 KB 👁 2 views

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 el