CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Irbesartan: DFT study on vibrational and NMR spectra
Autor/es:
C.A. FRANCA; SUSANA B ETCHEVERRY; REINALDO PIS DIEZ; P.A.M. WILLIAMS
Revista:
JOURNAL OF RAMAN SPECTROSCOPY
Editorial:
JOHN WILEY & SONS LTD
Referencias:
Año: 2009 vol. 40 p. 1296 - 1296
ISSN:
0377-0486
Resumen:
Arterial hypertension is a very common disease, which is treated with differentmedications such as Irbesartan. This compoundis a nonpeptide antagonist of the receptor of the enzyme angiotensin II. The infrared and Raman spectra of this compound wererecorded and discussed assisted with density functional theory using the 6-31G∗∗ basis set and animated pictures. Irbesartanexists in twotautomeric forms which can be isolated in the solid state. The vibrational study hasbeen recorded using a mixtureofboth forms. 13C, 15Nand1HNMRtheoretical studies have been performed and compared with previously reported experimentaldata. Theoretical calculations allowed the determination of the main features of the A and B tautomers of Irbesartan both inthe vibrational studies and in the NMR spectroscopy.
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