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Study of the Structure of 1-Hydroxymethylindazole and 1-Hydroxymethylbenzotriazole by X-ray crystallography, Multinuclear NMR in Solution and DFT Calculations

AuthorsAlkorta, Ibon ; Elguero, José ; Jagerovic, Nadine ; Fruchier, Alain; Yap, G. P. A.
Issue Date2004
PublisherJohn Wiley & Sons
CitationJournal of Heterocyclic Chemistry 41: 285- 289 (2004)
Abstract1-Hydroxymethylindazole and 1-hydroxymethylbenzotriazole have been studied in solution by 1H, 13C and 15N NMR spectroscopy and the X-ray structure of the second compound determined. DFT and GIAO calculations have been used to discuss geometries, energies (comparatively with 2-substituted isomers) and NMR chemical shifts.
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