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Conformational study of isolated pindolol by HF, DFT and MP2 calculations
Nunes, Sandra C. C.; Jesus, A. J. Lopes; Rosado, Mário Túlio S.; Eusébio, M. Ermelinda S.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
Conformational study of erythritol and threitol in the gas state by density fun...
Jesus, António J. Lopes; Tomé, Luciana I. N.; Rosado, Mário Túlio S.; Leitão, M. Luísa P.; Redinha, José S.Density functional theory calculations using the B3LYP functional and the 6-311++G(d,p) basis set were carried out on the isolated molecules of erythritol and L-threitol. For the meso isomer, a relatively large number of conformers have to be considered to describe the gas state structure. The lowest energy conformer is characterized by the establishment of a strong intramolecular H-bond between the two termina...
Vibrational spectra (FT-IR, Raman and MI-IR) of α- and β-alanine
Rosado, Mário Túlio S.; Duarte, Maria Leonor R.S.; Fausto, RuiThe vibrational spectra of α- and β-alaine molecules in both their zwitterionic and neutral forms are studied by FT-IR, Raman and MI-IR spectroscopy. Together with results from theoretical SCF-MO ab initio calculations, the spectroscopic data obtained under the various experimental conditions used in this study (crystalline phase; low temperature matrix isolated molecules) enable to undertake a detailed assignm...
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