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- W2053103662 abstract "The 1H, 13C and 15N chemical shifts of benzotriazole and its adducts with acetone have been measured. Using dynamic 13C NMR spectroscopy in the +30/−90°C range, the barrier to prototropy in benzotriazole has been determined (10.8 kcal mol−1 at 294 K). The thermodynamic parameters corresponding to the equilibria between benzotriazole and its two acetone adducts have been measured. GIAO calculations (B3LYP/6-311++G∗∗) have been carried out on 1H-benzotriazole tautomer: they provide a sound basis for signal assignment of all the nuclei." @default.
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- W2053103662 date "2002-10-01" @default.
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- W2053103662 title "An experimental (NMR) and theoretical (GIAO) study of the tautomerism of benzotriazole in solution" @default.
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- W2053103662 doi "https://doi.org/10.1016/s0040-4020(02)01157-2" @default.
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