Comportamento dos herbicidas atrazina e alaclor aplicados em solo preparado para o cultivo de cana-de-açucar

Atrazine and alachlor herbicides are widely and extensively used in agriculture for the control of a variety of weeds. These herbicides are quite mobile in soil and there is a concern that they may contaminate the environment, specially surface and ground water and soils. The results suggest that alachlor and atrazine present similar behavior in the environment, but alaclhor dissipates with greater rate.

Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: aspectos experimentais (eletroquímica) e teóricos (ab initio e Teoria do Funcional da Densidade)

The adsorption of H and S2- species on Pd (100) has been studied with ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The computational calculations were performed through the GAUSSIAN94 program, and the basis functions adapted to a pseudo-potential obtained by using the Generator Coordinate Method adapted to the this program. Using the cyclic voltammetry technique through a Model 283 Potentiostat/Galvanostat E.G.&G-PAR obtained the electrochemical results. The calculated chemisorption geometry has a Pd-H distance of 1.55Å, and the potential energy surface was calculated using the Becke3P86//(GCM/DFT/SBK) methodology. The adsorption of S2- ions on Pd surface obtained both through comparison between the experimental and theoretical results, at MP2 level, suggest a S2- absorption into the metallic cluster. The produced Pd-(S2-) system was show to be very stable under the employed experimental conditions. The paper has shows the powerful aid of computational methods to interpret adsorption experimental data.

Índices de reatividade química a partir da teoria do funcional de densidade: formalismo e perspectivas

The fundaments of the modern Density Functional Theory (DFT), its basic theorems, principles and methodology are presented. This review also discuss important and widely used concepts in chemistry but that had not been precisely defined until the development of the DFT. These concepts were proposed and used from an empirical base, but now their precise definition are well established in the DFT formalism. Concepts such as chemical potential (electronegativity), hardness, softness and Fukui function are presented and their consequences to the understanding of chemical reactivity are discussed.

Estratégias de cultivo para produção dos plásticos biodegradáveis poli(3-Hidroxibutirato) e poli(3-hidroxibutirato-co-3-hidroxivalerato) por bactérias

Polyhydroxyalkanoates (PHAs) are carbon and energy storage materials that are accumulated as intracellular granules in a variety of microorganisms during unbalanced growth. PHAs have drawn attention due to their properties similar to conventional plastics and complete biodegradability. They can be used for food and cosmetics packaging, and in medicine and agriculture. However, their applicability is reduced because of their high production cost compared to conventional plastics. An overview on production strategies of poly(3-hydroxybutyrate) and poly(3-hydroxybutyrate-co-3-hydroxyvalerate) aiming at reducing the production costs is presented.

Propriedades eletrônicas e estruturais do PbTiO3: teoria do funcional de densidade aplicada a modelos periódicos

Calculations based on density functional theory at the B3LYP hybrid functional level applied to periodic models have been performed to characterize the structural and electronic properties of PbTiO3. Two different slab terminations (PbO and TiO2) have been considered to obtain and discuss the results of band structure, density of states, charge distribution on bulk and surface relaxation. It is observed that the relaxation processes are most prominent for the Ti and Pb surface atoms. The electron density maps confirm the partial covalent character of the Ti-O bonds. The calculated optical band gap and other results are in agreement with experimental data.

Poluição das águas por herbicidas utilizados no cultivo do arroz irrigado na região central do estado do Rio Grande do Sul, Brasil: predição teórica e monitoramento

This article presents an evaluation of the pollution of river water by herbicides used in the culture of irrigated rice in Rio Grande do Sul State, Brazil. Firstly, a theoretical evaluation was made using the approaches suggested by EPA-USA, the "Groundwater Ubiquity Score" index and the Goss method to estimate the pollution possibilities. Afterwards, a monitoring program was established for the rivers of the area from 2001 to 2003 to investigate the presence of herbicide residues. The results indicate that the herbicides clomazone and propanil are the ones with larger presence and frequency in the analyzed samples. The theoretical forecast was confirmed by the results of the monitoring program.

Diagnóstico ambiental de metais e organoclorados em córregos adjacentes a áreas de cultivo de cana-de-açúcar (Estado de São Paulo, Brasil)

Sugar cane cultivation in the State of São Paulo has expanded in the last years, with an annual production of 200•10(6) t in an area of 2.5• 10(6) hectares. The use of herbicides, pesticides and fertilizers in sugar cane plantations, together with deforestation of riparian vegetation, have caused impacts on the hydric resources of the adjacent areas. The aim of this work is to evaluate the influence of sugar cane plantations on streams in the central region of the State of São Paulo, studying 16 organochlorinated compounds and 7 metals (Cu, Fe, Cd, Zn, Mn, Cr and Ni) found in the sediments of 11 streams. The results show that there is a higher concentration of metals and organochlorinated compounds in streams without riparian vegetation when compared to forested areas.

Variação química do óleo essencial de Hyptis suaveolens (L.) Poit., sob condições de cultivo

This study was performed to establish the correlation between the growth conditions and essential oil composition of Hyptis suaveolens from Alfenas (MG), Brazil. The plants were grown in a greenhouse, four treatments were used and they were harvested at two different periods of time (60 and 135-day-old plants). The essential oil composition was determined by GC-MS analysis. The terpenes spathulenol, globulol, dehydroabietol, a-cadinol and beta-phellandrene were the major constituents found in the essential oil. Oxygenated sesquiterpenes represented the main group of constituents in most of the treatments. The major changes in the essential oil composition were found in 135-day-old plants grown under NPK deficiency. We also identified three groups of volatile components that have not been previously described in H suaveolens.

Transesterificação de óleos vegetais: caracterização por cromatografia em camada delgada e densidade

We studied the transesterification of two vegetable oils: soybean and waste frying oil. The main problem of transesterification is related to the measurement of the ethyl ester content. In this work we used a quick analytical method for assessing the ethyl ester fraction of the purified fuel-grade transesterification products by applying a simple correlation with density. If the ester content is higher than 85% by weight the correlation allows the determination by a single density measurement. This method is suitable for control and determines the ethyl ester quickly and simply.

Determinação de herbicidas usados no cultivo de arroz irrigado na região sul do estado de Santa Catarina através da SPME-GC-ECD

Evaluation of the pollution by the herbicides alachlor, propanil and atrazine in water samples from four rivers in the cities of Turvo and Meleiro, south of Santa Catarina State, was made using the SPME-GC-ECD method. The proposed method was optimized and validated. The correlation coefficients were higher than 0.997 and linear ranges of the analytical curves were 0.1-4; 0.1-2.5 and 0.1-5 µg L-1 for atrazine, alachlor and propanil, respectively. The herbicides were quantified by GC-ECD and identified by GC-MS. Both of the selected rivers presented contamination by at least one of the studied herbicides.

Fracionamento de metais pesados em solo contaminado antes e após cultivo de arroz

The objective of the present work was to evaluate the distribution of Cd, Cu, Mn, Pb and Zn among the different fractions of contaminated soil, before and after rice cultivation. Seven soil samples with different degrees of contamination were studied using a randomized experimental design, with four replicates. Using an ICP-OES we analyzed the contents of heavy metals in fractions of soil, the organic matter therein, the oxides and the residual content before and after rice cultivation. The largest concentrations of Cd, Cu, Mn and Zn in the soil are found in the fractions with stable chemical bonds.

Espectrofotometria de longo caminho óptico em espectrofotômetro de duplo-feixe convencional: uma alternativa simples para investigações de amostras com densidade óptica muito baixa

We describe the design and tests of a set-up mounted in a conventional double beam spectrophotometer, which allows the determination of optical density of samples confined in a long liquid core waveguide (LCW) capillary. Very long optical path length can be achieved with capillary cell, allowing measurements of samples with very low optical densities. The device uses a custom optical concentrator optically coupled to LCW (TEFLON® AF). Optical density measurements, carried out using a LCW of ~ 45 cm, were in accordance with the Beer-Lambert Law. Thus, it was possible to analyze quantitatively samples at concentrations 45 fold lower than that regularly used in spectrophotometric measurements.

Poluição e a densidade de vegetação: BTEX em algumas áreas públicas de Curitiba - PR, Brasil

The occurrence of benzene, toluene, ethylbenzene, and xylenes (BTEX) in some public areas of Curitiba-PR, Brazil, was evaluated. Their concentrations were then related to the vegetation's density in each area. Average benzene concentrations varied from 3.9 to 6.1 μg m-3, with higher values occurring in poorly dense vegetation areas. For toluene, average concentrations ranged from 6.5 to 7.2 μg m-3. The effect of such pollutants was evaluated by means of a bio indicator, Tillandsia stricta. Variation in total chlorophyll content and in stomatic density were detected in some samples and may be related to the BTEX concentrations found in the studied areas.

Investigação do mecanismo de catálise ROMP do norborneno utilizando métodos de funcional de densidade

This work presents a density functional theory study of the norbornene ROMP metathesis reactions. The energies have been calculated in a Grubbs catalyst model Cl2(PH3)2Ru=CH2. The geometries and energy profile are similar to the Grubbs metilydene (Cl2(PCy3)2Ru=CH2 real model. It was found that the metathesis reaction proceeds via associative mechanism (catalyst-norbonene) followed by dissociative substitution of a phosphine ligand with norbonene, giving a monophosphine complex. The results are in reasonable agreement with the available experimental data. The dissociation energy of the phosphines is predicted to be 23.2 kcal mol-1.

Determinação da densidade de corrente de corrosão em meios de baixa condutividade: uso de microeletrodos para minimizar a queda ôhmica

The gravimetric and electrochemical tests are the most common techniques used in determining the corrosion rate. However, the use of electrochemical polarization is limited to electrolytes with sufficient conductivity for which Tafel curves are linear. In this study, we investigated a technique in which working microelectrodes of AISI 1020 steel were used to obtain the Tafel curves in diesel oil. The strategy was to reduce the electrode area and hence the ohmic drop. The diameter of the microelectrode was reduced to a value where the compensation of the Tafel curves became unnecessary. The results showed that for electrodes with diameters below 50 μm, the ohmic drop tends to a minimum and independent of the microelectrode diameter.