A theoretical study of solvent effects o
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Weizhong Yan; Ying Xue; Hua Zhu; Jun Zeng; Daiqian Xie
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Article
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2004
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John Wiley and Sons
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English
⚖ 176 KB
## 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