Premium
Study of the structure of 1‐hydroxymethylindazole and 1‐hydroxymethylbenzotriazole by X‐ray crystallography, multinuclear NMR in solution and DFT calculations
Author(s) -
Alkorta Ibon,
Elguero José,
Jagerovic Nadine,
Fruchier Alain,
Yap Glenn P. A.
Publication year - 2004
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.5570410223
Subject(s) - chemistry , nuclear magnetic resonance spectroscopy , crystallography , chemical shift , nuclear magnetic resonance crystallography , x ray , computational chemistry , fluorine 19 nmr , stereochemistry , physics , quantum mechanics
1‐Hydroxymethylindazole and 1‐hydroxymethylbenzotriazole have been studied in solution by 1 H, 13 C and 15 N 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.