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A theoretical study on 2-hydroxypyrazine and 2,3-dihydroxypyrazine: tautomerism, intramolecular hydrogen bond, solvent effects

✍ Scribed by AhmedM El-Nahas; Kimihiko Hirao

Book ID
114143178
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
97 KB
Volume
459
Category
Article
ISSN
0166-1280

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## Abstract The tautomerization equilibria of 3‐hydroxy‐2‐mercaptopyridine (HMP) and 2,3‐dihydroxypyridine (DHP) __in vacuo__ and in ethanol solution have been studied using the density functional theory (DFT) at B3LYP/6‐31G(d) level. The results indicate that the thione form of HMP and the keto fo