Vibrational and theoretical studies of non-steroidal anti-inflammatory drugs Ibuprofen [2-(4-isobutylphenyl)propionic acid]; Naproxen [6-methoxy-α-methyl-2-naphthalene acetic acid

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• 作者：Alicia Jubert ; Marí ; a Leticia Legarto ; Né ; stor E. Massa ; Leonor Ló ; pez Té ; vez and Nora Beatriz Okulik
• 关键词：Non-steroidal anti-inflammatory drugs ; IR and Raman spectra ; Topological properties
• 刊名：Journal of Molecular Structure
• 出版年：2006
• 出版时间：6 February 2006
• 年：2006
• 卷：783
• 期：1-3
• 页码：34-51
• 全文大小：1578 K

文摘

Mid-, far-infrared, and Raman vibrational spectra of Ibuprofen [2-(4-isobutylphenyl) propionic] acid, Naproxen [6-methoxy-α-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.