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Uracil–4‐Hydroxyuracil tautomerism revisited
Author(s) -
Zielinski Theresa Julia
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040309
Subject(s) - tautomer , uracil , computational chemistry , basis set , chemistry , basis (linear algebra) , energy minimization , mathematics , stereochemistry , density functional theory , geometry , dna , biochemistry
The tautomerism of the uracil‐4‐hydroxyuracil system is examined with the 3–21G basis set and full geometry optimization using gradient techniques. Single‐point calculations at the 6‐31G level were also done and the results compared with the 2‐pyridone–2‐hydroxypyridine system. The best Δ E (taut) obtained in this work is 74.1 kJ/mol.