Abordagem teórico-experimental da teoria do campo cristalino na disciplina de síntese inorgânica

We describe herein the synthesis and characterization of the complexes KNiF3, [Ni(en)3]I2, [Ni(en)3]Cl2, [Ni(acac)2(H2O)2], [Ni(en)2(H2O)2]Cl2 and [Ni(NH3)6](BF4)2 (en = ethylenediamine, acac- = acetylacetonate) performed in the inorganic synthesis major course at the Chemistry Institute of UFRGS (Universidade Federal do Rio Grande do Sul). The compounds were characterized by infrared and electronic spectroscopy and the electrolytic conductivity was measured. The parameters 10Dq and B were obtained from the electronic spectra and the nefelauxetic and spectrochemical series were determined. The obtained spectrochemical series was F- < acac- < NH3 < en and the nefeulaxetic series was en < NH3 < acac- < F-.

Análise vibracional de compostos de coordenação de niquel(II): uma abordagem ao ensino dos grupos pontuais

This paper presents an IR and Raman experiment executed during the teaching of the course "Chemical Bonds" for undergraduated students of Science and Technology and Chemistry at the Federal University of ABC, in order to facilitate and encourage the teaching and learning of group theory. Some key aspects of this theory are also outlined. We believe that student learning was more significant with the introduction of this experiment, because there was an increase in the discussions level and in the performance during evaluations. This work also proposes a multidisciplinary approach to include the use of quantum chemistry tools.

Caracterização composicional e transesterificação de óleo de microalga: uma abordagem computacional

A procedure for compositional characterization of a microalgae oil is presented and applied to investigate a microalgae based biodiesel production process through process simulation. The methodology consists of: proposing a set of triacylglycerides (TAG) present in the oil; assuming an initial TAG composition and simulating the transesterification reaction (UNISIM Design, Honeywell) to obtain FAME characterization values (methyl ester composition); evaluating deviations of experimental from calculated values; minimizing the sum of squared deviations by a non-linear optimization algorithm, with TAG molar fractions as decision variables. Biodiesel from the characterized oil is compared to a rapeseed based biodiesel.

Reações multicomponentes de Biginelli e de Mannich nas aulas de química orgânica experimental: uma abordagem didática de conceitos da química verde

The introduction of Mannich and Biginelli multicomponent reactions in a practical Organic Chemistry course is presented in this article. Procedures described in the literature were adapted for use under the simple conditions available in undergraduate laboratories and were selected on the basis of Green Chemistry principles and practicality of synthesis. The reactions are easy to carry out and all products are readily isolated as crystalline solids with yields ranging from moderate to high.

Fatores químicos e físicos que afetam a contaminação por chumbo e cobre em água potável: uma abordagem para o estudo de caso em química analítica

Lead and copper concentrations in drinking water increase considerably on going from municipality reservoirs to the households sampled in Ribeirão Preto (SP-Brazil). Flushing of only 3 liters of water reduced metal concentrations by more than 50%. Relatively small changes in water pH rapidly affected corrosion processes in lead pipes, while water hardness appeared to have a long-term effect. This approach aims to encourage University teachers to use its content as a case study in disciplines of Instrumental Analytical Chemistry and consequently increase knowledge about drinking water contamination in locations where no public monitoring of trace metals is in place.

A abordagem de questões ambientais: contribuições de formadores de professores de componentes curriculares da área de ensino de química

This paper presents the results of a study involving current teachers of the chemistry teaching curricular components of twelve Chemistry licentiate courses at state universities in the South and South-east of Brazil. The aim was to analyse how these curricular components can work together to address environmental issues in Chemistry teacher-training. From analysis of the interviews, it can be ascertained for example that environmental themes in the curricular components analysed are treated with differing levels of intensity and perspectives, and in some cases, have a more illustrative character regarding chemistry concepts.

Implementação de um método robusto para o controle fiscal de umidade em queijo minas artesanal. Abordagem metrológica multivariada

This study developed and validated a method for moisture determination in artisanal Minas cheese, using near-infrared spectroscopy and partial-least-squares. The model robustness was assured by broad sample diversity, real conditions of routine analysis, variable selection, outlier detection and analytical validation. The model was built from 28.5-55.5% w/w, with a root-mean-square-error-of-prediction of 1.6%. After its adoption, the method stability was confirmed over a period of two years through the development of a control chart. Besides this specific method, the present study sought to provide an example multivariate metrological methodology with potential for application in several areas, including new aspects, such as more stringent evaluation of the linearity of multivariate methods.

Metabolômica, uma abordagem otimizada para exploração da biodiversidade brasileira: estado da arte, perspectivas e desafios

Brazilian biodiversity is a colossal source of secondary metabolites with remarkable structural features, which are valuable in further biodiscovery studies. In order to fully understand the relations and interactions of a living system with its surroundings, efforts in natural product chemistry are directed toward the challenge of detecting and identifying all the molecular components present in complex samples. It is plausible that this endeavor was born out of recent technological sophistication in secondary metabolite identification with sensitive spectroscopic instruments (MS and NMR) and higher resolving power of chromatographic systems, which allow a decrease in the amount of required sample and time to acquire data. Nevertheless, the escalation of data acquired in these analyses must be sorted with statistical and multi-way tools in order to select key information. Chromatography is also of paramount importance, more so when selected compounds need to be isolated for further investigation. However, in the course of pursuing a "greener" environment, new policies, with an aim to decrease the use of energy and solvents, are being developed and incorporated into analytical methods. Metabolomics could be an effective tool to answer questions on how living organisms in our huge biodiversity work and interact with their surroundings while also being strategic to the development of high value bio-derived products, such as phytotherapeutics and nutraceuticals. The incorporation of proper phytotherapeutics in the so-called Brazilian Unified Health System is considered an important factor for the urgent improvement and expansion of the Brazilian national health system. Furthermore, this approach could have a positive impact on the international interest toward scientific research developed in Brazil as well as the development of high value bio-derived products, which appear as an interesting economic opportunity in national and global markets. Thus, this study attempts to highlight the recent advances in analytical tools used in detection of secondary metabolites, which can be useful as bioproducts. It also emphasizes the potential avenues to be explored in Brazilian biodiversity, known for its rich chemical diversity.

A influência da piperina na biodisponibilidade de fármacos: uma abordagem molecular

Piperine is the major alkaloid of Piper nigrum Linn., used as a spice and in folk medicine. We present a molecular docking study supporting experimental data on the enhancement in bioavailability of propranolol, theophylline, phenytoin, nevirapine, nimesulide, pyrazinamide, carbamazepine, and spartein in the presence of piperine. The complex formed with piperine and CYP3A4 was shown to be the most stable of all, with a binding energy of -8.60 kcal/mol. This explains the related mechanism of drug-herb interaction, since the better anchoring of piperine in the active site of CYP3A4 can hinder the drug-enzyme interaction, thereby increasing the bioavailability of the drugs studied.

Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional

Analytical Chemistry books lack a clear link between thermodynamic and equilibrium approaches involving acids and bases. In this work, theoretical calculations were performed to search for these relations. An excellent relationship was found between difference in Gibbs free energy, ∆G of acid dissociation reaction and ∆G of hydrolysis reaction of the corresponding conjugate base. A relationship between ∆G of hydrolysis reaction of conjugate acids and their corresponding atomic radius was also identified, showing that stability plays an important role in hydrolysis reactions. Finally, the importance of solvation in acid/base behavior was demonstrated when comparing the corresponding theoretical and experimental ∆G´s.

CORROSÃO DO AÇO-CARBONO: UMA ABORDAGEM DO COTIDIANO NO ENSINO DE QUÍMICA

In this paper, two simple ways of evaluating carbon steel sheet corrosion in a hydrochloric acid solution were presented as an experimental proposal for corrosion teaching. The first method is based on direct measurements of mass before and after corrosion tests. The second approach follows the principle of visual colorimetry by which soluble corrosion products are transformed into red complexes allowing monitoring of the products’ concentration according to increases in solution color intensity. Both methods proved able to determine the corrosion rate.

ANÁLISE DA ABORDAGEM HISTÓRICA PARA A TABELA PERIÓDICA EM LIVROS DE QUÍMICA GERAL PARA O ENSINO SUPERIOR USADOS NO BRASIL NO SÉCULO XX

The aim of this paper was to analyze the historical approaches to the periodic table in general chemistry textbooks used in Brazilian universities in the twentieth century. Textbooks were qualitatively analyzed according to the following criteria: position of the discussion about the periodic table in the book; presence or absence of a specific chapter on the subject; presentation of attempts to classify chemical elements before Mendeleev; presentation of the construction process of the periodic table by Mendeleev; identification of problems in the original table; discussion of Mendeleev's predictions about unknown elements; organization of the periodic table; periodic properties presented and discussed; and the enunciation of the periodic law. The analysis revealed different approaches at specific periods of the twentieth century, from more descriptive approaches to emphasis on attempts to explain the periodic table in terms of atomic orbitals. These changes point to different ways of understanding chemistry during the period studied.

Infecção latente de Colletotrichum truncatum e Cercospora kikuchii em soja

As perdas anuais por doenças, no Brasil, são estimadas em 15-20%, representando cerca de US$1,3 bilhão de prejuízos. Este trabalho teve como objetivos estudar a associação (infecção latente) dos patógenos com a planta de soja (Glycine max) e verificar o efeito do fungicida difenoconazole e da época de aplicação sobre a infecção latente e o rendimento da soja. Foi instalado um experimento em delineamento de blocos ao acaso, com cinco repetições e quatro tratamentos; testemunha e aplicações do fungicida difenoconazole (75g i.a./ha) nos estádios de R5.3, R5.4 e R5.5. Para o estudo da infecção latente, seis plantas foram tomadas ao acaso em cada parcela nos estádios R5.2, R5.4 e R7.2. De cada planta foram coletados o folíolo central da folha do sétimo nó e segmentos de 5 cm da base, meio e topo da haste principal. Os folíolos e segmentos das hastes foram desinfestados, tratados com paraquat a 11,64%, incubados em câmara úmida por 3-4 dias e avaliados de acordo com o grau de colonização e freqüência dos fungos associados. Foram também avaliados a severidade das doenças de final de ciclo (DFC) (Septoria glycines e Cercospora kikuchii), a porcentagem de desfolha, a produtividade de grãos e o peso de 1.000 sementes (PMS). A infecção latente por Colletotrichum truncatum já havia ocorrido no estádio R5.2. A C. kikuchii ocorreu a partir de R5.2. Não foi observado efeito do fungicida ou da época de aplicação sobre a infecção latente. Não houve diferença de rendimento entre a testemunha e os estádios de aplicação do fungicida, porém, a severidade das DFC e a porcentagem de desfolha foram menores e o PMS foi maior na aplicação feita no estádio R5.4.

Influência da resistência e do período de molhamento na infecção e desenvolvimento de lesões de ferrugem no feijoeiro

Foram conduzidos experimentos visa ndo estudar a influência da resistência genética e do período de molhamento na infecção e desenvolvimento das lesões de ferrugem no feijoeiro (Phaseolus vulgaris). Cultivares suscetíveis, com resistência moderada e resistentes, após serem inoculadas com Uromyces appendiculatus, foram submetidas a períodos de 4, 8, 12, 16 20 e 24 h de molhamento e levadas à uma câmara com regime de luz/escuro de 12 h, temperatura de 22 ± 1 ºC e umidade relativa entre 70% e 80%. Houve influência da resistência genética e do período de molhamento na infecção e desenvolvimento das lesões. As cultivares suscetíveis tiveram área foliar infetada e número de lesões crescentes até 20 h, e 24 h de molhamento, respectivamente. As cultivares com resistência moderada apresentaram área foliar infetada e número de lesões crescentes até 24 h de molhamento. As diferenças entre períodos de 16, 20 e 24 h de molhamento quanto à área foliar infetada ou número de lesões/cm², não foram significativas. Um período de molhamento de 16h, sob temperatura de 22 ± 1 ºC, pode ser suficiente para avaliar resistência à ferrugem no feijoeiro. Os períodos de incubação e de latência foram mais longos nas cultivares com resistência moderada que nas suscetíveis enquanto as porcentagens de lesões esporulantes e de suscetibilidade diferenciaram melhor as cultivares suscetíveis das moderadamente resistentes. O aprimoramento nas técnicas de avaliação da resistência genética à ferrugem do feijoeiro, e a adequação dos fatores de ambiente onde se desenvolve a pesquisa à epidemiologia .da doença, aumentará o alcance das informações obtidas.