✦ LIBER ✦

Density Functional Study of the Neutral Hypoxanthine Tautomeric Forms

✍ Scribed by Costas, María Eugenia; Acevedo-Chávez, Rodolfo

Book ID: 126310192
Publisher: American Chemical Society
Year: 1997
Tongue: English
Weight: 321 KB
Volume: 101
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp970621n

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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

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