Encontrados 5 documentos, a visualizar página 1 de 1
A study of the structure of the pindolol based on infrared spectroscopy and nat...
Castro, Ricardo A. E.; Canotilho, João; Nunes, Sandra C. C.; Eusébio, M. Ermelinda S.; Redinha, J. Simõeshttp://www.sciencedirect.com/science/article/B6VNG-4V1KMV6-1/2/37bbea9fe5940f0b4f9225e65592559b
Structure of the 2-isopropylaminoethanol isolated molecule: Conformational anal...
Nunes, Sandra C. C.; Eusébio, M. Ermelinda S.; Jesus, A. J. Lopes; Rosado, Mário T. S.; Redinha, J. S.In this paper, a systematic exploration of all the possible conformers of 2-isopropylaminoethanol (2-IPAE) was carried out using the Density Functional Theory (B3LYP) and the 6-311++G(d,p) basis set. At this level, 66 unique conformers within a Gibbs energy range of ca. 31 kJ mol-1 were found in the potential energy surface and their geometrical and thermodynamic properties were determined and discussed. A sign...
Enthalpy of sublimation/vaporization of trans-cyclohexyl-1,4-diamine and cis-cy...
Tomé, Luciana I. N.; Rosado, Mário T. S.; Nunes, Sandra C. C.; Maria, Teresa M. R.; Canotilho, João; Eusébio, M. Ermelinda S.The molar enthalpy of sublimation, , of trans-cyclohexyl-1,4-diamine and the molar enthalpy of vaporization, , of cis-cyclohexyl-1,2-diamine, at the temperature 298.15 K, were determined by calorimetry. was obtained for the trans-isomer and for the cis form. The molar enthalpy of fusion of the first compound, at T = 342.1 K, was determined by differential scanning calorimetry. The molar enthalpy of vaporization...
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
Polymorphism of pindolol, 1-(1H-indol-4-yloxyl)-3-isopropylamino-propan-2-ol
Nunes, Sandra C. C.; Eusébio, M. Ermelinda; Leitão, M. Luísa P.; Redinha, J. S.Crystallization of pindolol from the melt was studied by differential scanning calorimetry (DSC) and polarized light thermomicroscopy (PLTM) in order to discriminate the polymorphic forms obtained by this method. The crystallization process originates one exothermic signal localized in two different well-defined temperature ranges. Fusion gives rise to overlapped curves, which were analysed by peak-fitting. The...
| Financiadores do RCAAP | |||||||
|
|
|
|
|
|
||