An MO Theoretical Study on the Tautomerism of Carcinogenic 4-Hydroxyaminoquinoline 1-Oxide and Related Compounds
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概要
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Tautomerism of hydroxypyridines is investigated by a version of the modified intermediate neglect of differential overlap method to show that the predominance of tautomerism depends on the total energy of tautomer. The calculations are carried out for 4-hydroxyaminopyridine 1-oxide (I) and 4-hydroxyaminoquinoline 1-oxide (II), leading to a conclusion that the predominant tautomer of I is formulated to be the N-oxide form and that of II is the N-hydroxy form. This structural difference is discussed in relation to difference in the biochemical behaviours of these compounds.
- 公益社団法人日本薬学会の論文
- 1975-06-25
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