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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

✍ Scribed by Ibon Alkorta; José Elguero; Nadine Jagerovic; Alain Fruchier; Glenn P. A. Yap

Publisher: Journal of Heterocyclic Chemistry
Year: 2004
Tongue: English
Weight: 174 KB
Volume: 41
Category: Article
ISSN: 0022-152X
DOI: 10.1002/jhet.5570410223

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✦ Synopsis

Abstract

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.

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