Conformational study of isolated pindolol by HF, DFT and MP2 calculations

• Autor(es): Nunes, Sandra C. C. ; Jesus, A. J. Lopes ; Rosado, Mário Túlio S. ; Eusébio, M. Ermelinda S.
• Data: 2007
• Identificador Persistente: http://hdl.handle.net/10316/5052
• Origem: Estudo Geral - Universidade de Coimbra
• Assunto(s): Pindolol; Beta-blocker; Conformational analysis; Hydrogen bonding
• Tipo de Documento: Artigo
• Idioma: Inglês

Descrição

In the present work a conformational analysis of pindolol, a beta-blocker, is performed using several computational methods, including HF, DFT (B3LYP) and MP2. The relative electronic energies as well as the relevant dihedral angles of the significant conformer geometries are reported. http://www.sciencedirect.com/science/article/B6TGT-4MH298S-1/1/026f88aa2cf86bb29b69a8f7cf4ac876