In this study, correlations between electronic structure and the antimalarial activities reported for a group of 21 tetrahydropyridines were evaluated by multivariate methods. Simple and multiple linear regressions, principal component analyses, and linear discriminant analyses were employed to evaluate possible correlations between quantum-mechanical descriptors and pharmacological activity. The results obtained provide useful information on the position of active sites of tetrahydropyridines and identify some specific features associated with active derivatives. Based on these findings, simple substitution rules are proposed for designing more efficient tetrahydropyridine derivatives.

The performance of advanced electronic ceramics is directly related to the synthesis route employed. Sol-gel methods are widely used for this purpose. However, the physicochemical intermediate steps are still not well understood. Better understanding and control of these processes can improve the final quality of samples. In this work, we studied theoretically the formation of metal complexes between citric acid and lithium or barium metal cations with different citric acid/metal proportions, using Density Functional Theory electronic structure calculations. Infrared and Raman scattering spectra were simulated for the more stable geometric configurations. Using this methodology, we identified some features of complexes formed in the synthesis process. Our results show that the complexes can be distinguished by changes in the bands assigned to C=O, COH-, and COO- group vibrations. An estimate of the most stable complexes is made based on total energy.

A proposta deste trabalho é a construção artesanal de um telescópio refletor do tipo Newtoniano relacionando conteúdos abordados na disciplina de óptica, como a formação de imagens em lentes e espelhos, aberrações esféricas e cromáticas, interferência e difração, com cada fase do processo de construção. Com o aparelho construído é possível abordar a fotografia lunar e planetária com alta resolução e sua utilização por alunos do curso de Licenciatura em Física já demonstra ser um grande incentivo à contemplação do céu e à compreensão de muitos fenômenos físicos, com ocorrências de eclipses, formação das marés, estações do ano, etc, que geralmente são pouco abordados nas escolas de Ensino Fundamental e Médio. De acordo com diagnóstico realizado pelos alunos de graduação em algumas escolas do município de Bauru, verificou-se que a única abordagem de astronomia é apenas em relação ao sistema solar, especificamente órbitas planetárias, nas disciplinas de Física ou Geografia. Além do telescópio, a utilização de animações produzidas por alunos de graduação também pode ser considerada como uma ferramenta eficiente no ensino de astronomia, principalmente para alunos de Ensino Fundamental.

The scope of this work is the manufacturing of reflective telescope of Newtonian type, relating issues treated in optics classes, such as image formation, chromatic and spherical aberrations, interference and diffraction, with each step of the building process. The built equipment allows analyzing lunar and planetary photography with high resolution, and its use by high school students gives a great motivation to sky contemplation, as well as the understanding of several physical phenomena, generally poorly treated in public schools. Besides the telescope itself, the software produced by undergraduate students has also been used as an efficient tool in astronomy teaching, mainly to first-level students.