Conformational study of ketoprofen by combined DFT calculations and Raman spect...

• Autor(es): Vueba, M. L. ; Pina, M. E. ; Veiga, F. ; Sousa, J. J. ; Carvalho, L. A. E. Batista de
• Data: 2006
• Identificador Persistente: http://hdl.handle.net/10316/5749
• Origem: Estudo Geral - Universidade de Coimbra
• Assunto(s): Ketoprofen; DFT calculations; Raman spectroscopy; FTIR spectroscopy; Conformational analysis; Rotational isomerism
• Tipo de Documento: Artigo
• Idioma: Inglês

Descrição

A conformational study of ketoprofen was carried out by both density functional theory (DFT) calculations and Raman spectroscopy. Nine different geometries were found to correspond to energy minimum conformations but only one of them was experimentally detected in the condensed phase spectra. http://www.sciencedirect.com/science/article/B6T7W-4HGM796-2/1/6cedf602b0e0b1233ab158acd2f80f23