Avaliação das variáveis analíticas do método de Folin-Ciocalteu para determinação do teor de taninos totais utilizando como modelo o extrato aquoso de folhas de psidium guajava L.

The main analytical variables of a modified Folin-Ciocalteu method were studied by UV-Vis and gradient HPLC-PDA methods, using purified (PC) and technical grade (TGC) casein. Rutin and an aqueous extract of Psidium guajava L. leaves were used as models. The best results were ascribed to TGC. Certainly PC bonds the polyphenols of the P. guajava extract better than TGC, but TGC afforded better precision. A lack of specificity occurred when rutin was analyzed together with the P guajava extract. Additional analyses performed with the flavonoid fraction of P. guajava extract by HPLC-PDA had confirmed that casein was able to bind catechin, gallic acid and P. guajava flavonoids in a non-specific way.

Desviaciones al modelo logarítmico-lineal en la solubilidad de ibuprofén y naproxén en mezclas cosolventes propilenoglicol-agua

The deviations observed in the solubility of ibuprofen (IBP) and naproxen (NAP) in propylene glycol (PG) + water (W) cosolvent mixtures with respect to the logarithmic-linear model proposed by Yalkowsky have been analyzed at 25.00 ± 0.05 ºC. Negative deviations were obtained in all cosolvent compositions for both drugs; they were greater for IBP. Another treatment, based on Gibbs free energy relationships, was also employed showing an apparent hydrophobicity chameleonic effect, because at low PG proportions NAP is more hydrophobic, whereas at high PG proportions IBP is more hydrophobic. The results are discussed in terms of solute-solvent and solvent-solvent interactions.

Cânfora: um bom modelo para ilustrar técnicas de RMN

The use of Nuclear Magnetic Resonance spectroscopy to establish the three-dimensional structures of molecules is an important component of modern Chemistry courses. The combination of techniques that can be used for this purpose is conveniently illustrated by their application to the camphor molecule. This paper presents applications of several techniques used in NMR spectral interpretation in an increasing order of complexity. The result of individual experiments is illustrated in order to familiarize the user with the way connectivity through bonds and through space is established from 1D/2D-NMR spectra and molecular stereochemistry is determined from different NMR experiments.

Caracterización de la reactividad intrínseca de los halobencenos en el modelo conceptual de la teoría de funcionales de la densidad (TFD)

The aim of this paper is to study the family of halobenzenes for characterizing their intrinsic reactivity and in this way to establish a rational order of the intrinsic reactivity of this family of molecules in the electrophilic aromatic substitution. This study was carried out in the framework of Density Functional Theory which provides a global and local index that can be used in the characterization of the reactivity. This index is related to some concept derivatives of experimental chemistry, being a good approach to the characterization of halobenzenes.

Desarrollo de un modelo SIMCA para la clasificación de kerosinas mediante el empleo de la espectroscopía infrarroja

In the petroleum refining industry, the use of crude from several origins is frequent. This leads to a product of variable chemical composition during refining, hindering quality control. Therefore, it is important to develop classification models that help to better characterize those products. The objective of this study is to develop a SIMCA recognition pattern to classify kerosene using infrared spectroscopy data. The model permits to differentiate two kerosene groups with different chemical compositions, which was corroborated by mass spectrometry.

Predição da demanda química de oxigênio em chorume maduro contendo reagente de Fenton, por meio de modelo matemático empírico gerado com planejamento fatorial completo

COD is an important parameter to estimate the concentration of organic contaminants. The closed system technique with the use of K2Cr2O7 is the most important one, however, it has the inconvenience to suffer positive chemical interferences from inorganic compounds such as Fe2+ and H2O2 (not enough reported in the literature). This paper considers a statistical-experimental set capable to validate a empirical mathematical model generated from a 23 experimental design, in the presence of Fe2+ and H2O2. The t test shows that mathematical model has 99,99999% confidence degree and the experimental validation test indicates absolute mean error of 4,70%.

Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho

The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules (QTAIM) model was programmed for Morphy98, Gaussian98 and Gaussian03 programs outputs, but for the ChelpG parameters only the Gaussian programs are supported. Results of illustrative but new calculations for the water, ammonia and methane molecules at the MP2/6-311++G(3d,3p) theoretical level, using the ChelpG and QTAIM/Morphy charges and dipoles are presented. These results showed excellent agreement with analytical results obtained directly at the MP2/6-311++G(3d,3p) level of theory.

Micropartículas nanorrevestidas contendo um fármaco modelo hidrofóbico: preparação em etapa única e caracterização biofarmacêutica

The aim of this work was to prepare and characterize spray-dried nanocapsule-coated microparticles obtained in one step, using indomethacin as a hydrophobic drug model and poly(e-caprolactone) or Eudragit® RS100, as polymers. Nanocapsule-coated microparticles showed micrometric mean sizes (10 - 15 µm) and a reduced surface area (75 - 85 m²g-1) compared to the raw material (214 m²g-1). Microparticles coated with Eudragit® RS100-nanocapsules showed a better control of the drug release. The release profiles fit to the monoexponetial model and to the Power Law. The mechanism of the indomethacin release from the microparticles is non-Fickian and depends on the particles desagglomeration.

Comparação da labilidade de metais empregando voltametria, difusão em filmes finos por gradiente de concentração (DGT) e modelo computacional

Speciation of metals in a synthetic freshwater was comparatively evaluated using Anodic Stripping Voltammetry, Diffusive Gradients in Thin Films and a Chemical Equilibrium Model. The labile fractions of Cu and Zn quantified by DGT were similar to the ones measured by ASV. The labile species of Cd and Pb could not be determined by both experimental methods due to the formation of inert complexes with organic ligands in the sample. Despite the differences among the methods, the speciation results obtained by the use of DGT and ASV agreed well with predictions made by the chemical equilibrium model.

Aplicação do modelo Tucker-3 para a análise da biodegradação de diesel

Tucker-3 model offers several advantages for analysis of environmental data but its interpretation is still challenging. A Tucker-3 model was applied to a biodegradation experiment involving a large number of overlapped chromatographic peaks and a temporal variation. The Tucker-3 model allowed the data to be decomposed in two processes: evaporation and biodegradation. The results suggest that linear hydrocarbons were those biodegraded first and demonstrate that the data analysis can be simplified by interpreting the elements of the core array. The approach discussed in this work can be applied in similar problems involving multi-way data in other areas of chemistry.

Simulação Monte Carlo de mecanismo de transferência de energia de excitação eletrônica: modelo de Perrin para a supressão estática da luminescência

A software based in the Monte Carlo method has been developed aiming the teaching of the Perrin´s model for static luminescence quenching. This software allows the student to easily simulate the luminescence decays of emissive molecules in the presence of quenching ones. The software named PERRIN was written for FreeBASIC compiler and it can be applied for systems where the molecules remain static during its excited state lifetime. The good agreement found between the simulations and the expected theoretical results shows that it can be used for the luminescence and excited states decay kinetic teaching.

Software para simulação de mecanismo de supressão da luminescência: modelo cinético de Stern-Volmer

A software that includes both Stochastic and Molecular Dynamics procedures has been developed with the aim of visualizing the Stern-Volmer kinetic mechanism of dynamic luminescence quenching. The software allows the student to easily simulate and graphically visualize the molecular collisions, the molecular speed distributions, the luminescence decay curves, and the Stern-Volmer graphs. The software named "SternVolmer" is written for the FreeBASIC compiler and can be applied to dynamic systems where luminescent molecules, during their excited state lifetimes, are able to collide with quenching molecules (collisional quenching). The good agreement found between the simulations and the expected results shows that this software can be used as an effective teaching aid for the study of luminescence and kinetic decay of excited states.

Modelo de ponto crítico para estimar os danos causados pelo oídio em cevada

Em experimento conduzido no campo com a cultivar cevada (Hordeum vulgare) BR 2 gerou-se o gradiente do oídio pelo uso de fungicidas em tratamento de sementes de modo a se obter um gradiente da incidência da doença e do rendimento de grãos. Com esses dados, através de análise de regressão, obteve-se um modelo que permite estimar o rendimento de grãos da cevada, em função da intensidade do oídio, em diferentes estádios fenológicos da cultura. O melhor modelo foi representado pela equação Y = 2.978,3 - 7,75 X (R² de 0,83) para o estádio de afilhamento. A redução máxima no rendimento de grãos foi de 28,03%.