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.

Técnicas de análise do perfil de execução e otimização de programas em química computacional

In this paper we review the basic techniques of performance analysis within the UNIX environment that are relevant in computational chemistry, with particular emphasis on the execution profile using the gprof tool. Two case studies (in ab initio and molecular dynamics calculations) are presented in order to illustrate how execution profiling can be used to effectively identify bottlenecks and to guide source code optimization. Using these profiling and optimization techniques it was possible to obtain significant speedups (of up to 30%) in both cases.

Perfil cromatográfico de duas espécies de Plumbaginaceae: Plumbago scandens L. E Plumbago auriculata Lam

The genus Plumbago belongs to the family Plumbaginaceae, order Plumbaginales. Comparative chemical profile of P. scandens (native) and P. auriculata (cultivated) was obtained by normal and reversed-phase high performance liquid chromatography with photodiode array detector. Comparison of the ultraviolet espectra and the retention times for the compounds allowed to find similar metabolic patterns in roots, stems and leaves. Four flavonoids, one phenolic acid or derivative and the naphtoquinone plumbagin were comparatively identified to standards.

Licenciatura em Química da UFC: perfil sócio-econômico, evasão e desempenho dos alunos

This paper describes the studies of the performance and the efficiency of the Degree in Chemistry (nocturne) course at the UFC. The study embraces the period of its foundation (1995) until the current days. In general, the course has enhanced its efficiency, with an evident improvement presented by the students, which are more confident with strong indicative of better social prestige.

Semicarbazonas e tiossemicarbazonas: o amplo perfil farmacológico e usos clínicos

This article shows that thiosemicarbazones, semicarbazones and their metal complexes can exhibit target selectivity along with a wide pharmacological profile. Complexes of thiosemicarbazones with cytotoxic or antitumoral activity are presented, some of which show activity against cisplatinum-resistant cells. The inhibition mechanism of the enzyme ribonucleoside diphosphate reductase (RDR), involved in DNA syntheses, by alpha(N)-heterocyclic thiosemicarbazones is discussed. The encouraging results of clinical trials with the RDR inhibitor 3-aminopyridine-2-carboxaldehyde thiosemicarbazone ("Triapine") against rapidly growing tumors are outlined. Examples are also given of thiosemicarbazones with antiviral and antimicrobial activity. The possible applications of semicarbazones as anticonvulsants with low toxicity and good therapeutic index are presented.

Estudo químico e perfil cromatográfico das cascas de Aspidosperma parvifolium A. DC. ("pau-pereira")

Four known alkaloids, uleine, epiuleine, apparicine and desmethyluleine, besides the isoprenoids lupeol and stigmasterol were isolated from the stem bark of Aspidosperma parvifolium. Their identification was based on spectroscopic analysis (UV, IR, ¹H-NMR, 13C-NMR, MS). The chromatographic profile of the ethanolic extract was obtained by HPLC and uleine, epiuleine and apparicine were identified in the extract.

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.

Qual é o perfil do profissional de química que está sendo formado? Esse é o perfil de que a sociedade necessita?

In this paper, we present and discuss the chemist's education profile in Brazil from the points of view of the academy and the industry. We emphasize that the chemistry courses need urgently to face the following challenge: to improve the undergraduate's interdisciplinary approach, management abilities and interpersonal relationships.

Determinação do perfil de compostos voláteis e avaliação do sabor e aroma de bebidas produzidas a partir da erva-mate (Ilex paraguariensis)

Volatile compounds from green and roasted yerba mate were analyzed by gas chromatography/mass spectrometry and the flavor profile from yerba mate beverages was determined by descriptive quantitative analyses. The main compounds tentatively identified in green mate were linalool, alpha-terpineol and trans-linalool oxide and in roasted mate were (E,Z)-2,4-heptadienal isomers and 5-methylfurfural. Green mate infusion was qualified as having bitter taste and aroma as well as green grass aroma while roasted mate was defined as having a smooth, slightly burnt aroma. The relationship between the tentatively identified compounds and flavor must be determined by olfatometric analysis.

Perfil Clínico de Apego (PCA): Elaboración de un sistema de categorías para la evaluación del apego

A partir de la teoría de Bowlby y de los estilos de apego propuestos por Bartholomew y Horowitz, se desarrolla el Perfil Clínico de Apego-narrativas (PCA-n), un sistema de observación para evaluar el apego a partir de las narrativas de los y las pacientes. En el Estudio 1, se construye una primera versión del instrumento (PCAv1). La consistencia interna resulta adecuada en la evaluación del apego seguro y evitativo, pero insuficiente en el caso del apego preocupado y temeroso. En el Estudio 2 se introducen cambios en el instrumento (PCA-n), que finalmente consta de cuatro categorías: disponibilidad-confianza, autonomía en la relación, regulación de las emociones y revelación de las emociones. Aplicado a las narrativas de dos pacientes, se obtiene un nivel de acuerdo entre evaluadores en la identificación de las narrativas significativas superior al 75%. También resulta adecuada la fiabilidad del PCA-n, ya que la correlación promedio en la identificación de las categorías fue .78 en el caso del paciente 1, y .88 en el paciente 2.Se discuten las aplicaciones posibles del PCA-n, sus ventajas y limitaciones, así como líneas de investigación futuras.

Perfil de leitores em um curso de licenciatura em química

The purpose of this study is to investigate the reading practice of undergraduate students of Chemistry, in a State University in Brazil. More specifically, we aim at showing students' habits and experiences concerning reading. Our research questions were: 1) What is the profile of readers in an undergraduate Chemistry course? 2) What can be perceived concerning students' reading experience? Results show that students' beliefs and practices are contradictory; although reading is considered by them as fundamental, they do not seem to have solid reading habits. This points to the necessity of rediscussing some aspects of Chemistry teacher formation.

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.

Estudi sobre el perfil de persones grans amb dependència del servei d'ajuda a domicili del Consell Comarcal d'Osona i el tipus de suport formal i informal

The aim of this study is to determine the profile of dependent elderly people users of the home care services (SAD) of the regional council in Osona (Consell Comarcal d´Osona) , and the characteristics of formal and informal types of support they use. Methodology. An observational study of a transversal format has been carried out, with retrospective and descriptive purposes. The target population is 63 people (26 men and 37 women) included in the program of the regional SAD They have a recognized dependence grade approved by the law 39 /2006, December 14th , promoting the individual autonomy and care of elderly people in a dependent situation. The data were collected by social workers of basic social services, first with a home visit and followed by handed out questionnaires, specifically designed for this study, in order to obtain information on socio-demographic characteristics, and the type of support formal and informal. The obtained results on the SAD users are women in a 58.7% and a 41.3 % are men. The 84% of the total sampling are 80 years old and more, being the average age of 85.2 years old. 45% of them are married, 41% are widows and widowers and 14% are single. 54% are rated with severe dependence (grade II), 42.8% with high dependence (grade III). 86% live accompanied. 100% have an informal caregiver and a 95% of the times, the caregiver is a relative who in 73% of the cases the dedication time is permanent. The coverage of the SAD has an average of 4.27 hours per week and per user. The formal services most used are the technical (62%), also the assessment of an occupational therapist at home (57%) and the telecare service in a (56%). Conclusions. The SAD is used primarily for women in an advanced age and severe dependence. The informal assistance structures have an informal caregiver, being a member of the family mostly, living with the dependent, and mainly in a permanent dedication basis. The SAD has a varied intensity in each case. The formal support services complementary to the SAD, are largely used in all cases.

Amenzas a través de la telefonía móvil e internet: perfil psicológico y consecuencias emocionales

En los últimos años se ha producido un incremento del uso de la telefonía móvil e Internet con fines intimidatorios o simplemente para amenazar a los iguales en los centros escolares de nuestro país. Con la voluntad de aportar datos que puedan ayudar a su prevención, se ha realizado un estudio de encuesta en el que se ha obtenido información relativa a las amenazas recibidas a través de los nuevos medios de comunicación, es decir, Internet y la telefonía móvil. Los resultados indican que un 23.3% de los estudiantes de los centros públicos de Enseñanza Secundaria Obligatoria de la ciudad de Girona (Cataluña), durante el curso escolar, han recibido vía Internet o telefonía móvil algún mensaje que, por su contenido, ha supuesto una amenaza para su bienestar. Se analizan las consecuenciasemocionales y las estrategias de afrontamiento utilizadas por parte de estos adolescentes