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Density functional study of the dicationic hypoxanthine tautomeric forms

✍ Scribed by Marı́a Eugenia Costas; Rodolfo Acevedo-Chávez

Book ID: 114143399
Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 278 KB
Volume: 468
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(98)00506-5

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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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