Quantum Mechanical Calculations
Mostrando 1-12 de 37 artigos, teses e dissertações.
-
1. Temperature Dependent Emission Properties of ReI Tricarbonyl Complexes with Dipyrido-Quinoxaline and Phenazine Ligands
In this work, the emission properties of fac-[Re(CO)3(NN)(py)]+, NN = 1,10-phenanthroline (phen), dipyrido[3,2-f:2’,3’-h]quinoxaline (dpq) and dipyrido[3,2-a:2’3’-c]phenazine (dppz); py = pyridine were investigated in different temperatures, ranging from 80 to 300 K, and in different solvent mixtures and in polymethyl methacrylate. The changes observ
Journal of the Brazilian Chemical Society. Publicado em: 2022
-
2. Capital, ideologia e uma história do mundo sob o prisma da desigualdade
The phytochemical reinvestigation from the heartwood of the extracts of Cordia glazioviana led to the isolation of four still undescribed hydroquinones derivatives designated as cordiaquinol D (1), cordiaquinol E (2), (10R)-10,11-dihydrofuran-1,4-dihydroxy-globiferin (3) and 2-[(1’E,6’E)-3’,8’- dihydroxy-3’,7’-dimethylocta-1’,6’-dienyl]-benze
Econ. soc.. Publicado em: 2021-07
-
3. Anti-Inflammatory Meroterpenoids of Cordia glazioviana (Boraginaceae)
The phytochemical reinvestigation from the heartwood of the extracts of Cordia glazioviana led to the isolation of four still undescribed hydroquinones derivatives designated as cordiaquinol D (1), cordiaquinol E (2), (10R)-10,11-dihydrofuran-1,4-dihydroxy-globiferin (3) and 2-[(1’E,6’E)-3’,8’- dihydroxy-3’,7’-dimethylocta-1’,6’-dienyl]-benze
J. Braz. Chem. Soc.. Publicado em: 2021-07
-
4. A Symmetrical Dirhenium(I) Complex with 4,4’’-Azobis(2,2’-bipyridine) as a Bridging Ligand: Synthesis, Physicochemical Properties and Applications in Detection of Biologically Relevant Thiols and in Chemotherapy for Bone Cancer
A new dinuclear complex of formula [{Re(CO)3(py)}2(µ-4,4”-azobpy)](PF6)2, with py = pyridine and 4,4”-azobpy = 4,4”-azobis(2,2’-bipyridine), has been synthesized and characterized by spectroscopic and electrochemical techniques. The symmetrical nature of the dimetallic cation has been confirmed by nuclear magnetic resonance (NMR) measurements. When
J. Braz. Chem. Soc.. Publicado em: 2020-11
-
5. Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives
For the first time, the adsorption of pesticides such as azinphos-methyl and methamidophos by polyamidoamine (PAMAM) derivatives was studied. Amine groups of PAMAM (G4 and G5) were functionalized with different biomolecules such as folic acid, coumarine, arginine, lysine, and asparagine. Subsequently, the synthesized compounds were used to trap organophospha
J. Braz. Chem. Soc.. Publicado em: 2015-03
-
6. Espectroscopia de alcalinos em Hélio líquido / Spectroscopy of Alkali in Liquid Helium
Alkali atoms are good probes for the understanding of liquid He properties. As such considerable experimental attention has been devoted to the analysis of the changes of line position and widths of the absorption spectra of alkali atoms in liquid He environment. On the theoretical side, several studies have used simplified models such as bubble and cluster
Publicado em: 2010
-
7. SÍNTESE E CARACTERIZAÇÃO DE COMPLEXOS DE COBRE (II) E ZINCO (II) COM DIPEPTÍDEOS DE INTERESSE BIOLÓGICO / SYTHESIS AND CHARACTERIZATION OF COPPER (II) AND ZINC (II) COMPLEXES WITH DIPEPTIDES OF BIOLOGICAL INTEREST
This work describes the synthesis and characterization of copper (II) and zinc (II) complexes, with dipeptides in solid state. The dipeptides involved were: glycyl-glycine, glycyl-valine, methionyl-methionine, methionyl-glycine and cysteinyl-glycine, whose aminoacids take part in some proteins involved in neurodegeneration processes, more specifically in Alz
Publicado em: 2010
-
8. Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico
Neste trabalho, propriedades moleculares e termodinâmicas da molécula da rutina na fase gasosa e em meio aquoso, com a inserção de moléculas discretas de água em posições específicas, foram estudadas por meios de cálculos mecânico quânticos, utilizando especificamente como ferramenta os métodos semi-empíricos AM1 e o PM6 para o cálculo teóric
Publicado em: 2009
-
9. Um Procedimento analítico para o cálculo das integrais bi-eletrônicas em métodos de mecânica quântica molecular
The present work develops an alternative methodology (q-Integral method) to evaluate the two-electron integrals which appear in ab initio molecular quantum mechanical calculations. The q-Integral method is based on the q-Exponential function, which comes from the Tsallis non-extensive statistics mechanics. The advantage of this procedure is that the CPU time
Publicado em: 2008
-
10. Polimorfismo da Clorpropamida investigado atravÃs de Espectroscopia Vibracional / Polymorphism of Chlorpropamide investigated through of the vibrational spectroscopy
Chlorpropamide (C10H13ClN2O3S, (1-[4-chlorobenzenesulphonyl]-3-propyl urea)) is a drug used to treat type II diabetes (non-dependent of insulin), especially when the diabetes can not be controlled by alimentary regimes. The polymorphism of this drug is widely documented exhibiting at least five crystalline forms. In this work, we present a vibrational study
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 14/03/2006
-
11. Electronic properties of homogeneos liquids / "Propriedades eletrônicas de líquidos homogêneos"
The study of the electrostatic polarization in homogeneous liquids is crucial to the understanding of thermodynamic and solvation properties. These polarization effects are also important to study molecular dynamics of chemical reactions, conformations (such as proteins), and solvent environment (solvatocromism and NMR). In this dissertation, the variation o
Publicado em: 2006
-
12. SIMULAÇÕES ATOMÍSTICAS EM TRIFLUORETOS (REF3) E ÓXIDOS METÁLICOS MISTOS (RE(TiTa)O6) DE TERRAS-RARAS / ATOMISTIC SIMULATIONS IN TRIFLUORIDES (REF3) AND MIXED METAL OXIDES (RE (TiTa) O6) OF RARE-EARTH
In this work static atomistic simulations were performed to investigate two systems: rare-earth triuorides, REF3, with tysonite structure (RE = La, Ce, Pr and Nd) and rare-earth mixed metallic oxides, RE(TiTa)O6, with RE = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Y, Er and Yb. In the rare-earth triuorides was investigated the pressure induced structural phase tra
Publicado em: 2006