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Irbesartan: FTIR and Raman spectra. Density functional study on vibrational and NMR spectra
Author(s) -
Franca Carlos A.,
Etcheverry Susana B.,
Pis Diez Reinaldo,
Williams Patricia A. M.
Publication year - 2009
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2282
Subject(s) - tautomer , irbesartan , raman spectroscopy , chemistry , density functional theory , basis set , analytical chemistry (journal) , nuclear magnetic resonance , fourier transform infrared spectroscopy , infrared spectroscopy , computational chemistry , stereochemistry , organic chemistry , medicine , physics , quantum mechanics , blood pressure , optics
Arterial hypertension is a very common disease, which is treated with different medications such as Irbesartan. This compound is a nonpeptide antagonist of the receptor of the enzyme angiotensin II. The infrared and Raman spectra of this compound were recorded and discussed assisted with density functional theory using the 6‐31G** basis set and animated pictures. Irbesartan exists in two tautomeric forms which can be isolated in the solid state. The vibrational study has been recorded using a mixture of both forms. 13 C, 15 N and 1 H NMR theoretical studies have been performed and compared with previously reported experimental data. Theoretical calculations allowed the determination of the main features of the A and B tautomers of Irbesartan both in the vibrational studies and in the NMR spectroscopy. Copyright © 2009 John Wiley & Sons, Ltd.