Vibrational and theoretical studies of non-steroidal anti-inflammatory drugs Ibuprofen [2-(4-isobutylphenyl)propionic acid]; Naproxen [6-methoxy-a-methyl-2-naphthalene acetic acid] and Tolmetinacids [1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid]

A. JUBERT; M. L. LEGARTO; N. E. MASSA; L. LOPEZ TEVEZ; N. B. OKULIKD

JOURNAL OF MOLECULAR STRUCTURE

Elsevier

Lugar: New York; Año: 2006 vol. 783 p. 34 - 51

0022-2860

Mid-, far-infrared, and Raman vibrational spectra of Ibuprofen [2-(4-isobutylphenyl) propionic] acid, Naproxen [6-methoxy-a-methyl-2- naphthalene acetic] acid and Tolmetin [1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic] acid have been measured at room and low temperatures and analyzed by means of ab initio calculations. The conformational space of these compounds has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest-energy conformers of each species as obtained in the simulations. The vibrational frequencies were assigned using functional density calculations. The Molecular Electrostatic Potential Maps were obtained and analyzed and the corresponding topological study was performed in the Bader’s theory (atoms in molecules) frameworka-methyl-2- naphthalene acetic] acid and Tolmetin [1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic] acid have been measured at room and low temperatures and analyzed by means of ab initio calculations. The conformational space of these compounds has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest-energy conformers of each species as obtained in the simulations. The vibrational frequencies were assigned using functional density calculations. The Molecular Electrostatic Potential Maps were obtained and analyzed and the corresponding topological study was performed in the Bader’s theory (atoms in molecules) framework