Home Research Molecular Properties of Heterocyclic Compounds Azoles J. Heterocyclic Chem., 41, 285-289 (2004)

J. Heterocyclic Chem., 41, 285-289 (2004)

I. Alkorta, J. Elguero, N. Jagerovic, A. Fruchier, G. P. A. Yap

DOI: 10.1002/jhet.5570410223

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

1-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.