Study of the structure of 1‐hydroxymethylindazole and 1‐hydroxymethylbenzotriazole by X‐ray crystallography, multinuclear NMR in solution and DFT calculations

descriptionPublicationkeyboard_double_arrow_right Article , Other literature type 01 Mar 2004 English Publisher:WileyJournal:Journal of Heterocyclic Chemistry, volume 41, pages 285-289 (issn: 0022-152X, eissn: 1943-5193,

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Authors: Alkorta, Ibon; Elguero, José; Jagerovic, Nadine; Fruchier, Alain; Yap, G. P. A.;

doi: 10.1002/jhet.5570410223 , 10.1002/chin.200434023

handle: 10261/87472

Study of the structure of 1‐hydroxymethylindazole and 1‐hydroxymethylbenzotriazole by X‐ray crystallography, multinuclear NMR in solution and DFT calculations

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Abstract

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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