Encontrados 11 documentos, a visualizar página 1 de 2
A new near-IR luminescent erbium(III) complex with potential application in OLE...
Martín-Ramos, Pablo; Miranda, Micael D.; Silva, Manuela Ramos; Eusebio, M. Ermelinda S.; Lavín, Víctor; Martín-Gil, JesúsWe report the synthesis and X-ray structural characterization of the new Er3+ ternary complex [Er(hd)3(bipy)] (where Hhd is 3,5-heptanedione and bipy is 2,2′-bipyridine) as well as its absorption/luminescent properties. X-ray analysis of the novel complex reveals its triclinic centrosymmetric structure with two symmetry independent complexes in the unit cell. Each lanthanide ion is surrounded by 6 oxygen atoms ...
Argilas como catalisadores verdes na esterificação do colesterol: caracterizaçã...
Maria,Teresa M. R.; Nunes,Rui M. D.; Pereira,Mariette M.; Eusébio,M. Ermelinda S.A laboratory experiment that enables the professor to introduce the problematic of sustainable development in pharmaceutical chemistry to undergraduate students is proposed, using a simple synthetic procedure. Cholesteryl acetate is prepared by the esterification of cholesterol using Montmorillonite K10 as heterogeneous catalyst. Cholesterol and cholesteryl acetate are characterized by spectroscopic (¹H RMN, 13...
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...
Molar Heat Capacity of 1,2-Cyclohexanediol Isomers From (173 to 428) K
Maria, Teresa M. R.; Eusébio, M. Ermelinda S.Heat capacities of cis-1,2-cyclohexanediol and trans-1,2-cyclohexanediol enantiomers have been determined in the solid state in the temperature range T = (173 to 368) K for the cis-isomer and T = (173 to 373) K in the case of the trans-isomer and in the liquid state at temperatures up to 428 K. Measurements were carried out by differential scanning calorimetry using the enthalpic method. For the cis-isomer, the...
Structure of Isolated 1,4-Butanediol: Combination of MP2 Calculations, NBO Anal...
Jesus, A. J. Lopes; Rosado, Mário T. S.; Reva, Igor; Fausto, Rui; Eusébio, M. Ermelinda S.; Redinha, J. S.Theoretical calculations at the MP2 level, NBO and AIM analysis, and matrix-isolation infrared spectroscopy have been used to investigate the structure of the isolated molecule of 1,4-butanediol (1,4-BDO). Sixty-five structures were found to be minima on the potential energy surface, and the three most stable forms are characterized by a folded backbone conformation leading to the formation of an intramolecular...
Tribute to Professor José Simões Redinha on the occasion of his 80th birthday
Eusébio, M. Ermelinda S.; Canotilho, Joãohttp://www.sciencedirect.com/science/article/B6WHM-4NCSGV5-1/1/9b3f5b78e88f167357ada24023ebb660
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...
Solvation enthalpy and the thermodynamics of hydration of trans-cyclohexyl-1,4-...
Tomé, Luciana I. N.; Jesus, A. J. Lopes; Castro, R. A. Esteves de; Teixeira, M. Helena S. F.; Canotilho, João; Eusébio, M. Ermelinda S.The enthalpy of solution of trans-cyclohexyl-1,4-diamine and cis-cyclohexyl-1,2-diamine in water was determined by calorimetry. The enthalpy of hydration was determined from this quantity and from the enthalpy of sublimation/vaporization presented in another paper by the authors. Considering the solvation process resulting from cavity creation in the solvent and variation of solute conformation transfer steps, ...
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
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