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A 1 H, 13 C and 15 N NMR study in solution and in the solid state of six N ‐substituted pyrazoles and indazoles
Author(s) -
Claramunt Rosa M.,
Santa María M. Dolores,
Sanz Dionisia,
Alkorta Ibon,
Elguero José
Publication year - 2006
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1775
Subject(s) - chemistry , indazole , chemical shift , carbon 13 nmr , nuclear magnetic resonance spectroscopy , pyrazole , spectroscopy , computational chemistry , stereochemistry , physics , quantum mechanics
Three N ‐substituted pyrazoles and three N ‐substituted indazoles [1‐(4‐nitrophenyl)‐3,5‐dimethylpyrazole (1), 1‐(2,4‐dinitrophenyl)‐3,5‐dimethylpyrazole (2), 1‐tosyl‐pyrazole (3), 1‐ p ‐chlorobenzoylindazole (4), 1‐tosylinda‐zole (5) and 2‐(2‐hydroxy‐2‐phenylethyl)‐indazole (6)] have been studied by NMR spectroscopy in solution ( 1 H, 13 C, 15 N) and in the solid state ( 13 C, 15 N). The chemical shifts have been compared with GIAO/DFT calculated absolute shieldings. Some discrepancies have been analyzed. Copyright © 2006 John Wiley & Sons, Ltd.