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Thermodynamic stability of indazole studied by NMR–NQR spectroscopy and ab initio calculations
Author(s) -
Latosińska J. N.
Publication year - 2000
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/(sici)1097-458x(200003)38:3<192::aid-mrc623>3.0.co;2-p
Subject(s) - tautomer , chemistry , indazole , computational chemistry , ab initio , spectroscopy , carbon 13 nmr , nuclear magnetic resonance spectroscopy , ab initio quantum chemistry methods , stereochemistry , organic chemistry , molecule , quantum mechanics , physics
The aim of this study was to verify whether NQR can be the method of identification as to which of the tautomeric forms 1H or 2H of indazole occurs in a given solid‐state substance. For this purpose, the enthalpy of formation and parameters characterizing the NQR spectra were calculated and compared with experimental data. The results prove that the calculations allow unambiguous identification of the two tautomeric forms. Copyright © 2000 John Wiley & Sons, Ltd.