Estudo das ligações de hidrogênio para dímeros formados pelas moléculas de H2O, NH3, HF, HCl e HBr através de cálculos baseados em primeiros princípios

Hydrogen bond energies of fifteen dimers were calculated using the large basis set 6-311++G(3df,3pd), at Hartree-Fock (HF) level including Møller-Plesset (MP2) calculations. The procedure for obtaining such energies were based on the dimer's energy rise provoked by increasing in intermolecular distance of the system component units. Deviations from a strictly linear hydrogen bond were investigated and rotational barriers were also computed allowing the calculation of the second order attractive interactions. In order to provide a more objective definition of hydrogen bond, a lower energy limit was proposed in place of the merely empirical parameters employed in the classical definition

Dos primeiros aos segundos doze princípios da Química Verde

The second 12 principles of Green Chemistry (Winterton, 2001) are presented and discussed to show how they press academic chemists to focus the invention of synthetic pathways more directly on industrial process development, allowing a quicker progress along the greenness chain and a softer implementation of Green Chemistry in the industrial practice of chemistry. The relationships between the two sets of principles are tentatively established and discussed to make easier their joint use. The net of connections shows the systemic nature of Green Chemistry.

Síntese da Epoxone a partir de D-frutose: um experimento didático em laboratório de Química Orgânica com foco nos princípios da Química Verde

In recent years, the introduction of the Green Chemistry concepts in undergraduate chemistry classes has been intensively pursued. In this regard, the two-step preparation of Epoxone (an organocatalyst developed by Shi & col.) from commercial D-fructose, through ketalization of vicinal diols followed by oxidation of a sterically congested secondary alcohol, involves important topics in Organic Chemistry and employs inexpensive and nontoxic reagents. The reactions are easy to perform and the products from both steps are readily obtained as crystalline solids after simple procedures, thus facilitating their chemical characterization.

Princípios fundamentais e modelos de transferência de energia inter e intramolecular

This work outlines the historic development of the concept and main theories of energy transfer, as well as the principal experiments carried out to confirm or refute the proposed theories. Energy transfer in coordination compounds is also discussed with a focus on rare earth systems.

Eletroquímica computacional - princípios e diretrizes para utilização

In this paper, a detailed guide for the application of computational electrochemistry is presented. The basic framework of the electrochemical models and their computational solutions are described. We highlighted that the availability of commercial software allows application of the technique by experimentalists with minimal mathematical and computational expertise. The most used packages are indicated. Simulations of typical examples are presented and some references cited to illustrate the wide applicability of computational electrochemistry.

Biocatálise heterogênea em fase sólido/gás: princípios e aplicações

Enzymatic conversion of gaseous substrates into products in aquo-restricted media, using enzymes or whole cells (free and immobilized) as biocatalysts, constitutes a promising technology for the development of clearer processes. Solid-gas systems offer high production rates for minimal plant sizes, allow important reduction of treated volumes, and permit simplified downstream processes. In this review article, principles and applications of solid-gas biocatalysis are discussed. Comparisons of its advantages and disadvantages with those of the organic- and aqueous-phase reactions are also presented herein.

"Serpentes de Faraó": a história de uma brincadeira pirotécnica e sua aplicabilidade no ensino de princípios químicos básicos

Fun methodologies developed with alternative materials for teaching chemical reactions of carbon are interesting activities for discussing concepts of stoichiometry and thermochemistry. The decomposition of organic matter, CO2 production and coal formation can be demonstrated in the experiment "Pharaoh´s snake". This experiment is attractive since the simple combustion of sucrose generates a peculiar structure of coal. This paper proposes a simple methodology for making the sugar tablets used in the experiment and contextualizes the experimental observations with the chemical reaction of carbon which leads to coal and to the thermodynamics involving combustion processes.

Separação e determinação quantitativa dos alcanos lineares e dos cíclicos/ramificados em petróleos brasileiros por aduto de ureia e cromatografia gasosa: um estudo de caso revisitado

A complete analysis of oils and their fractions allows correlations to be defined between their composition and derivatives or related geological materials. This work focused on optimization and implementation of a method for separation and quantification of n-alkanes in Brazilian oil samples by urea adduction and GC-FID techniques. Ten samples with different ºAPI were analyzed in triplicate to quantify individual n-alkanes and cyclic/branched alkane fraction. For individual quantification of n-alkanes, internal standardization with deuterated n-tetracosane was used. The use of urea adduction for the separation and quantification of n-alkanes was highly effective, with recovery values of above 80%.

PREPARAÇÃO E CARACTERIZAÇÃO DE MEMBRANAS DE CELULOSE REGENERADA A PARTIR DA CELULOSE EXTRAÍDA DE RESÍDUOS AGROINDUSTRIAIS PARA APLICAÇÃO EM PROCESSOS DE SEPARAÇÃO

The aim of this study was to produce membranes using the adapted cuprammonium method. The cellulose utilized was obtained from recycled agroindustrial residues: sugarcane bagasse, corn stover and soybean hulls. The levels of Cu (II) ions in regenerated cellulose membranes produced with cellulose from bagasse, corn stover and soybean hulls were 0.0236 wt%, 0.0255 wt% and 0.0268 wt%, respectively. These levels were approximately 15 times lower than those observed in previous studies (0.3634 wt%). Cellular viability data show that membranes produced from bagasse cellulose do not present toxicity to the cellular cultures studied. These results demonstrate an evolution in production of regenerated cellulose membranes from agroindustrial residues mainly due to a decrease in the Cu (II) ions level, showing the possibility of application of these systems with improved membranes processing.

O USO DE UM SENSOR DE LUZ LINEAR COMO RECURSO DIDÁTICO PARA DEMONSTRAR PRINCÍPIOS DE DIFRAÇÃO E ESPECTROSCOPIA

This article presents a discussion on light diffraction by slits and grids as well as the development of an experimental apparatus which provides quantitative observation of the phenomenon. We conducted a brief historical survey on the evolution of the wave theory of light and the role of diffraction in the context of optical spectroscopy. We also reviewed the use of Huygens’ principle to calculate the intensity pattern obtained when light is diffracted by slits and compared the predictions with experimental results obtained using the apparatus developed. Finally, the use of the apparatus in an optical spectroscopy experiment was demonstrated.

DESENVOLVIMENTO DE EXPERIMENTO DIDÁTICO DE ELETROGRAVIMETRIA DE BAIXO CUSTO UTILIZANDO PRINCÍPIOS DA QUÍMICA VERDE

In this paper, we describe the development of low-cost teaching experiments of electrogravimetry for undergraduate students using principles of green chemistry. Copper was electrochemically deposited on brass under an electrical current density of 50 mA cm−2 from acidic solutions containing nitrate anions. Color changes at the brass electrode and of the solution were observed, indicating that the reduction of copper ions had occurred. The deposition efficiency values were between 92.8% and 93.8%, and the electrochemical efficiency values were between 85.6% and 86.5%. There was no significant contribution from parallel reactions. These experimental conditions facilitated the didactic exploration of gravimetric and electrochemical concepts. Following the principles of green chemistry, the experiments produced no toxic substances, all the materials could be recycled, and the energy consumption was the lowest. For this reason, this experiment was considered to be very interesting for didactical purposes.

Detecção do Southern bean mosaic virus no Paraná, e separação do Bean rugose mosaic virus em feijoeiro

Em lavouras de feijoeiro (Phaseolus vulgaris) da cultivar Carioca Comum, no município de Londrina, Estado do Paraná, foram encontradas plantas com sintomas de necrose da haste, mosaico clorótico leve e porte reduzido, semelhantes aos sintomas causados por infecção viral. Exames de microscopia eletrônica revelaram a presença de partículas isométricas. Em testes de imunodifusão dupla em gel de ágar os extratos foliares de plantas infetadas reagiram positivamente com anti-soro específico para o Southern bean mosaic virus (SBMV). O vírus foi purificado e a massa molecular de sua proteína capsidial foi estimada em 30 kDa, valor esperado para proteínas do capsídeo de vírus do gênero Sobemovirus. A gama de hospedeiras do SBMV isolado no Paraná foi restrita ao feijoeiro e a algumas cultivares de soja (Glycine max). A separação de dois vírus isométricos comuns em infecções mistas no feijoeiro foi possível através da reação de imunidade ao SBMV apresentada por Crotalaria sp, Chenopodium quinoa e Mucuna deeringiana, e da reação de susceptibilidade dessas mesmas hospedeiras ao Bean rugose mosaic virus (BRMV).

Doute methodique et morale cartesienne

O artigo examina o estatuto da moral ao longo da obra de Descartes, da «moral por provisão» do Discurso à «moral como sabedoria» da carta-prefácio à edição francesa dos Princípios. A constituição da metafísica neste ínterim, com a separação entre a verdade e o bem, permite a Descartes tomar a «moral como sabedoria» como perfeita e definitiva não obstante a dúvida epistemológica que esta moral traz em seu âmago.

Identificação de áreas para recomposição florestal com base em princípios de ecologia de paisagem

O manejo de áreas florestais com base em princípios de ecologia da paisagem é uma tendência do setor florestal, que tem como proposta o gerenciamento integrado dos aspectos econômicos, sociais e ambientais da atividade produtiva, envolvendo decisões complexas que podem ser auxiliadas pelas técnicas de geoprocessamento. No presente trabalho objetivou-se o desenvolvimento de uma metodologia para aplicação dos conceitos de ecologia de paisagem no planejamento do uso da terra em áreas de reflorestamento, por meio da utilização de um sistema de informações geográficas. Para tal, utilizou-se como área de estudo uma fazenda de reflorestamento da International Paper do Brasil, tendo sido estabelecidos cinco critérios para determinação de áreas para recomposição: fertilidade dos solos, mata nativa existente, corpos d'água, declividade e suscetibilidade à erosão. Esses fatores foram analisados, empregando-se os recursos de decisão multicritérios, em ambiente SIG. Como resultado foi obtido um mapa com áreas adequadas à recomposição florestal, segundo os critérios adotados. Com este mapa realizou-se uma simulação, alocando uma nova área de floresta nativa, e o resultado foi avaliado em nível de paisagem por meio de índices apropriados.