Aplicação da química quântica computacional no estudo de processos químicos envolvidos em espectrometria de massas

The field of application of mass spectrometry (MS) has increased considerably due to the development of ionization techniques. Other factors that have stimulated the use of MS are the tandem mass spectrometry (MS/MS) and sequential mass spectrometry (MSn) techniques. However, the interpretation of the MS/MS and MSn data may lead to speculative conclusions. Thus, various quantum chemical methods have been applied for obtaining high quality thermochemical data in gas phase. In this review, we show some applications of computational quantum chemistry to understand the formation and fragmentation of gaseous ions of organic compounds in a MS analysis.

Reutilização de efluente de tingimentos de fibras acrílicas pós-tratamento fotoeletroquímico

On a laboratory scale effluents were produced from bichromic dyeing of acrylic fabrics with the basic dyes Blue Astrazon FGGL 300% and Yellow Gold Astrazon GL 200%. The residual dyeing baths were subjected to a photoelectrochemical treatment and reused in a second dyeing process. In the reutilization study, dyeings with treated effluent were compared with standard dyeings with distilled water. The results of dyeings using 100% of treated effluent were unsatisfactory, but the substitution of 10 to 30% of the treated effluent by distilled water resulted in reduced and more acceptable values for difference in colour intensity (ΔE) between 1.86 and 0.3.

Verba Davidis Ps. XXXVII. v. 25

Invocatio: I.N.J.

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.

Avaliação da pós-graduação da área de química na CAPES e a internacionalização das revistas da Sociedade Brasileira de Química: Journal of the Brazilian Chemical Society e Química Nova

This paper discusses of the use of the Impact Factor in the evaluation of chemistry graduate courses by CAPES and the internationalization of the Journal of the Brazilian Chemical Society and Química Nova.

A formação em Química discutida com base nos modelos proposto por estudantes de pós-graduação para o fenômeno de dissolução

Mental models play an important role in the evolution of an individual's so-called knowledge. Using such representations, students can explain, foresee, and attribute causality to observed phenomena. In the case of Chemistry, the ability to work mentally with models assumes great importance, due to the microscopic component that is characteristic of this science. With the objective of exploring students' ability to work with models, 27 students of the Chemistry Institute of UNESP were asked to describe the mechanisms of dissolution, in water, of NaCl, HCl and HCN, as well as the partial dissolution of I2. Due to difficulties of access to complex descriptors of these processes, each student was asked to explain the phenomena using words and drawings. The results of these investigations were analyzed, and enabled construction of a framework representing the Chemistry students' theoretical training, especially with respect to their most important transferred skill: an ability to model the physical world.

O Instituto de Química da Universidade Federal do Rio de Janeiro, da pós-graduação à incorporação dos cursos de graduação: uma perspectiva histórica

This work intends to present the history of top-level Chemistry education in Rio de Janeiro. It's important to rescue the history of Chemistry Institute of Federal University of Rio de Janeiro since 1959. It's also important to understand the incorporation of two undergraduate courses: Chemistry and Chemistry bachelor's degree. It covers historical background of Chemistry education in old National Faculty of Philosophy, considering power disputes between Industrial Chemistry Course and Chemical Engineering; when and in which circumstances the Institute was created; political context and its relation with postgraduate. Finally, discuss the incorporation of undergraduate courses and curriculum modifications since 1968.

Modelos da Química Quântica no espaço de momento: diferentes representações de um mesmo sistema

The conventional approach to simple quantum chemistry models is contrasted with that known as momentum representation, where the wavefunctions are momentum dependent. Since the physical interactions are the same, state energies should not change, and whence the energy differences correlating with the real world as spectral lines or bands. We emphasize that one representation is not more fundamental than the other, and the choice is a matter of mathematical convenience. As spatial localization is rooted in our brains, to think in terms of the momentum present us a great mental challenge that can lead to complementary perspectives of a model.

A topologia molecular QTAIM e a descrição mecânico-quântica de ligações de hidrogênio e ligações de di-hidrogênio

Hydrogen bonds formed through the interaction between a high electronic density center (lone electron pairs, π or pseudo-π bonds) and proton donors cause important electronic and vibrational phenomena in many systems. However, it was demonstrated that proton donors interact with hydrides, such as alkali and alkaline earth metals (BeH2, MgH2, LiH and NaH), what yields a new type of interaction so-called dihydrogen bonds. The characterization of these interactions has been performed at light of the Quantum Theory of Atoms in Molecules (QTAIM), by which the electronic densities ρ are quantified and the intermolecular regions are characterized as closed-shell interactions through the analysis of the Laplacian field ∇2ρ.

A Química Quântica na compreensão de teorias de Química Orgânica

Quantum chemical calculations were performed in order to obtain molecular properties such as electronic density, dipole moment, atomic charges, and bond lengths, which were compared to qualitative results based on the theories of the organic chemistry. The quantum chemistry computational can be a useful tool to support the main theories of the organic chemistry.

A importância do método de Hartree no ensino de química quântica

Hartree's original ideas are described. Its connection with electrostatics can be explored in order to decrease the gap between teaching of Physics and Chemistry. As a consequence of its simplicity and connection with electrostatics, it is suggested that Hartree's method should be presented before the Hartree-Fock method. Besides, since the fundamental concepts of indistinguishibility of electrons along with the antissimetry of the wave function are missing in the Hartree's product, the method itself can be used to introduce these concepts. Despite the fact that these features are not included in the trial wavefunction, important qualitatively correct results can be obtained.

Discriminação entre estádios de maturação e tipos de processamento de pós-colheita de cafés arábica por microextração em fase sólida e análise de componentes principais

A fruit chemical composition reflects its maturation stage. For coffee, it is also the reflex of the post-harvesting processing type, dry, semi-wet and wet. The object of this work was to verify if headspace solid phase microextraction coupled to gas chromatography (HS-SPME-GC) could be used to discriminate between samples harvested in different maturation stages and treated by different processes. With application of principal component analysis to the area of 117 compounds extracted by SPME, using divinylbenzene/Carboxen/polydimethylsiloxane fiber, it was possible to discriminate, in the roasted and ground coffee, the maturity stage and processing type used .

Percepção dos pós-graduandos em química da Universidade Federal de Minas Gerais sobre a própria formação docente

The pedagogic training of university professors has been overlooked in institutions of higher education. In the second semester of 2009, students of the Graduate Chemistry Program at the Federal University of Minas Gerais participated in an investigation that aimed to evaluate the students' perceptions of their own training to become professors. It was found that a large number of students felt prepared to teach at institutions of higher education, despite their lack of experience at this education level. A significant point in this work was the finding that most students do not acknowledge the need of associating the teaching practice with teaching-learning theories, but instead consider the knowledge of scientific content important.

Sinterabilidade de pós de precursor vitrocerâmico do sistema LZSA tratados por troca iônica

Ion exchange method was employed by means of surface modification of the glass powders of LZSA (Li2O-ZrO2-SiO2-Al2O3) system submitted to a 70wt% NaNO3/30wt% NaSO4 bath salt followed by a heat treatment. Chemical analysis by X-ray fluorescence was used to evaluate the efficiency of ion exchange, while optical dilatometry was employed to evaluate sintering of compacts. Evaluation of the structure of sintered bodies was made by scanning electron microscopy. Substitution of Li+ ions by Na+ ions on the surface of powders during heat treatments of 450 and 600 ºC for 2-10 h promoted an increase in densification of the sintered bodies.