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Title

An experimental (NMR) and theoretical (GIAO) study of the tautomerism of benzotriazole in solution

AuthorsJagerovic, Nadine ; Jimeno, M. Luisa ; Alkorta, Ibon ; Elguero, José ; Claramunt, Rosa M.
Issue Date2002
PublisherPergamon Press
CitationTetrahedron 58: 9089- 9094 (2002)
AbstractThe 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 (10.8kcalmol-1 at 294K). 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. © 2002 Elsevier Science Ltd. All rights reserved.
URIhttp://hdl.handle.net/10261/87707
DOI10.1016/S0040-4020(02)01157-2
Identifiersdoi: 10.1016/S0040-4020(02)01157-2
issn: 0040-4020
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