Análise teórica da interação de CO, CO2 e NH3 com ZnO

This paper presents a study of the interaction of small molecules with ZnO surfaces by means of theoretical methods. The AM1 semi-empirical method was used for optimizing the geometric parameters of adsorbed molecules. The optimized AM1 structures were used in the calculations of the ab initio RHF method with the 3-21G* basis set. The interaction of CO, CO2 and NH3 molecules were studied with (ZnO)22 and (ZnO)60 cluster models. We have analyzed the interaction energy, SCF orbital energies, Mulliken charges and the density of states (DOS).

Espectros eletrônicos de alguns complexos de geometria octaédrica de Ni2+: uma introdução prática à teoria do campo cristalino no curso de graduação

The experiment introduces the undergraduate students to the crystal field theory. The electronic spectra of the octahedral complexes of [Ni(L)n]2+ (L = H2O, dmso, NH3 and en) obtained in the experiment are used to calculate 10Dq and B parameters. The experiment shows how the parameters can be calculated and correlated with the nature of the ligands and the field intensities produced.

Craqueamento térmico de alcanos: uma aula prática de química orgânica para a graduação

In this work we describe an experiment for the thermal cracking of octane and heptane and the qualitative analyses of the products using the Baeyer test for unsaturated compounds and gas chromatographic analyses. The experiment is very simple and requires one period of two hours and is suitable for undergraduate organic chemistry experimental courses.

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.

Síntese de sulfadiazina e sulfadiazina de prata em escala semi-micro: prática experimental em síntese de fármacos

The total synthesis of sulfadiazine and silver sulfadiazine from readily available starting materials was adapted to semi-micro laboratory scale and is proposed as an experiment in drug synthesis for undergraduate courses.

Monitoramento atmosférico passivo de SO2, NO2 e O3 em áreas urbanas e de influência industrial como prática de química ambiental para alunos de graduação

This study is a result of undergraduate student participation in the Environmental Chemistry discipline provided by the Chemistry Institute/UFBA. The students were involved in the development of passive samplers, a project of the LAQUAM (Environmental Analytical Chemistry Laboratory). The students' residences and other neighborhoods were used to create a passive sampling network, allowing the measurement of atmospheric levels of pollutants in urban areas and in those under industrial influence. The assembly of the passive samplers, including impregnation of filters and chemical analysis were part of the students' practice tasks. The results were analyzed taking into consideration the Brazilian legislation.

El suïcidi a Catalunya : una mirada teòrica i estadística

Endinsar-se en l’estudi de les tipologies i les estadístiques de suïcidis implica posarsobre la taula una problemàtica que durant els últims anys ha estat tabú fora delsarticles científics, ja que es tenia por que parlar d’aquest tema en mitjans decomunicació podria fomentar l’aparició de més suïcidis.Aquest article pretén realitzar una mirada estadística i comparativa del suïcidi aCatalunya els darrers dos anys i a la província de Girona els darrers 10 anys. Laintenció es desvetllar certs interrogants que, per manca d’informació, no estant al’abast de molta gent, com podrien ser: Quin gènere es suïcida més, homes o dones?A quina edat o franja d’edat hi ha més suïcidis? Aquestes dades són percentualmentiguals a tot arreu?Amb aquesta finalitat, i per intentar donar resposta a aquestes qüestions realitzaremun visió objectiva, comparativa i concreta dels resultats obtinguts, tenint present queés tan sols una fotografia determinada d’una població

Reatividade em reações de Diels-Alder: uma prática computacional

A computational quantum chemistry experiment is described of Diels-Alder reactions between 2-cycloenones and cyclopentadiene. The effects of FMO-Frontier Molecular Orbitals (HOMO-LUMO) and of the withdrawing nature of substituents at the C=C bond of cycloenones were evaluated. The calculations were made using HF/STO-3G and B3LYP/6-31+G(d,p) methods. The FMO based indexes are in agreement with the experimentally observed reactivity order. NBO - Natural Bond Orbitals - analysis was used to ascertain the effect of C=C substituents on the dienophile reactivity.

Passando da doutrina à prática: Ezequiel Corrêa dos Santos e a farmácia nacional

This article presents a sample of the activities of apothecary Ezequiel Corrêa dos Santos. He was notable not only for his professional career, but also for his political militancy, making an important contribution to the development of pharmaceutical sciences in Brazil, in the XIXth century.

La dimensión comunicativa del paisaje. Una propuesta teórica y aplicada

La fusión del conocimiento, la interrelación de disciplinas y, en definitiva, la interacción de saberes proporcionan nuevos retos para una sociedad que se autodenomina global. El valor contemporáneo del paisaje, vinculado a una manifiesta mercantilización de la cultura, la construcción comercial de identidades, el triunfo de la inautenticidad, de la representación inducida o la economía del simbolismo, abren amplias expectativas en el estudio del valor simbólico del paisaje. El acercamiento que experimenta la praxis geográfica al estudio del intangible espacial, vinculado al descubrimiento de las geografías emocionales, además del creciente interés que dispensan las ciencias de la comunicación al discurso territorial, permite, mediante una propuesta de fusión de los saberes geográfico y comunicativo, plantearse abiertamente el estudio comunicativo del paisaje. La cuadratura de las variables geografía, paisaje, emoción y comunicación posibilita el avance hacia el análisis de la emocionalización del espacio para así entrever su valor intangible, que emerge a partir de la aplicación de variadas técnicas de comunicación.

Determinação teórica das conformações mais estáveis da trealose em solução aquosa

In this work the most abundant trehalose conformers for the isolated molecule as well as for the water solvated system are selected. The theoretical tecniques employed are ab initio calculations in the gas phase and in aqueous solution using the PCM model. A conformational map is built for the glycosidic angles (phi and psi) and the search for the most abundant structures is explained. The final structures are validated by the agreement found between experimental and theoretical values for ³J H,C along the glycosidic linkage.

Educação ambiental nas escolas da região de Ribeirão Preto (SP): concepções orientadoras da prática docente e reflexões sobre a formação inicial de professores de química

During short courses, 95 secondary school teachers from 49 state schools and 421 students from the Ribeirão Preto region (in Sao Paulo state, Brazil, with a population of 530,000) were asked to fill in different questionnaires. The points raised in the teacher's questionnaire were used as a guide to establish a continuous dialogue during the short courses. Most of the schools claimed to have some kind of environmental education (EE). Based on the questionnaires and dialogues we analyzed how the teachers' perceptions on EE reflect on the views secondary students hold about their own responsibility for preserving the environment. The role of universities in the preparation of chemistry teachers capable of effectively approaching EE is also discussed.

O espaço da prática de ensino e do estágio curricular nos cursos de formação de professores de química das ies públicas paulistas

The literature presents a new understanding of the teaching practice and the supervised internship.Mutual interaction between them is expected one providing subsidies to the other.The present article shows the conceptions prevailing at the São Paulo state universities regarding these activities.Students,when interviewed, report difficulties in dealing with classroom situations. It is possible to observe that chemists wish to prepare new chemists deviating from the objectives of a Chemistry course leading to teaching credentials .

Aprendizaje dialógico : base teórica de las comunidades de aprendizaje

El aprendizaje dialógico y los siete principios que lo componen sientan las bases de las comunidades de aprendizaje como proyecto de transformación global y también las prácticas educativas concretas que se realizan en este marco

A prática docente na formação do pós-graduando em química

The present work describes how a group of chemistry graduate students have improved their teaching skills by teaching extension courses. It is suggested that future teachers have much to be gained by sharing the insights they have whilst teaching with their peers and students. This work explores the implications in teaching and learning and the relationship between teachers and students. This relationship requires mutual respect of ideas as well as continuous critical evaluation in both directions.