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Theoretical Treatment of Solvent Effects on Electronic and Vibrational Spectra of Compounds in Condensed Media

✍ Scribed by Mati Karelson


Publisher
John Wiley and Sons
Year
2003
Weight
54 KB
Volume
34
Category
Article
ISSN
0931-7597

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✍ Weizhong Yan; Ying Xue; Hua Zhu; Jun Zeng; Daiqian Xie 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 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