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- W2005109218 abstract "Relative thermodynamic stability and dipole moments of tautomers of 2-mercapto- (1), 4-hydroxy-2-mercapto- (2), 2,4-dimercapto- (3), 4-hydroxy- (4), and 4-mercapto- (5) pyridine-N-oxides were calculated in gas phase at the B3LYP/6-31G(d,p) level of theory. According to the calculations, the general trend in stability of the tautomers follows 2-thiono > 4-thiono/keto > N-oxide. A similar trend is observed in monoacetyl (6 and 7) and diacetyl (8 and 9) derivatives of 2 and 3. Therefore, monoacetylation of 2 or 3 is expected to give the 4-acetyl derivatives and diacetylation the 1,4-diacetyl isomers as the thermodynamic products." @default.
- W2005109218 created "2016-06-24" @default.
- W2005109218 creator A5024758586 @default.
- W2005109218 date "2009-04-28" @default.
- W2005109218 modified "2023-09-26" @default.
- W2005109218 title "Tautomerism and Regioselectivity of Acylation of 4-Hydroxy-2-mercaptopyridine-<i>N</i>-oxide and 2,4-Dimercaptopyridine-<i>N</i>-oxide: A Computational Study" @default.
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- W2005109218 doi "https://doi.org/10.1080/10426500902856388" @default.
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