Irbesartan: DFT study on vibrational and NMR spectra

C.A. FRANCA; SUSANA B ETCHEVERRY; REINALDO PIS DIEZ; P.A.M. WILLIAMS

JOURNAL OF RAMAN SPECTROSCOPY

JOHN WILEY & SONS LTD

Año: 2009 vol. 40 p. 1296 - 1300

0377-0486

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.