Infrared spectroscopy of racemic and enantiomeric forms of atenolol

• Author(s): Castro, R. A. Esteves de ; Canotilho, João ; Barbosa, Rui M. ; Redinha, J. Simões
• Date: 2007
• Persistent ID: http://hdl.handle.net/10316/5040
• Origin: Estudo Geral - Universidade de Coimbra
• Subject(s): Atenolol; [beta]-Blockers; Chiral drugs; IR spectroscopy; Conformational isomorphism
• Document Type: Article
• Language: English

Description

The molecular structure of conformational isomorphs given by X-ray diffraction for racemic and enantiomeric atenolol were optimized at the HF/6-31G* level of theory and the infrared spectra of the structure were calculated. These spectra are used to characterize the differences between the various atenolol conformers. http://www.sciencedirect.com/science/article/B6VNG-4M3R2CM-5/1/b10f1bad0cbecc44994eccae4c701ec7