Química Nova, Volume: 27, Issue: 1, Published: 2004
  • Editorial

    Andrade, Jailson B. de
  • Characterization of commercial samples of vermicompost from bovine manure and evaluation of the influence of pH and time on Co(II), Zn(II) and Cu(II) adsorption Artigo

    Soares, João da Paixão; Souza, Jovino Araújo de; Cavalheiro, Éder Tadeu Gomes

    Abstract in English:

    Some commercial samples of vermicompost from bovine manure (humus) were characterized by thermogravimetry with respect to humidity, organic matter and ash contents, the percentages of which range from 6.55 to 5.35%, 53.01 to 69.96% and 46.44 to 66,14%, respectively. The capacity of adsorption of Cu2+, Zn2+ and Co2+ ions by these samples has been evaluated as a function of pH and time. The contents of several metal ions in the original vermicompost samples have been determined by flame atomic absorption spectrometry after digestion in a microwave oven. The high nitrogen content suggests that the earthworms used in the maturation procedure lead to an efficient degradation of organic matter. The metal retention was affected by both pH and adsorption time. The results also show that adsorption follows the order Cu2+ > Zn2+ > Co2+.
  • Theoretical analysis of the interaction of CO, CO2, and NH3 with ZnO Artigo

    Martins, João B. L; Sambrano, Júlio R.; Vasconcellos, Luis A. S.; Longo, Elson; Taft, Carlton A.

    Abstract in English:

    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).
  • The attenuation of concentrations model: a new method for assessing mercury mobility in sediments

    Wasserman, Julio C.; Queiroz, Everaldo L.

    Abstract in English:

    In this work we propose a new approach for the determination of the mobility of mercury in sediments based on spatial distribution of concentrations. We chose the Tainheiros Cove, located in the Todos os Santos Bay, Brazil, as the study area, for it has a history of mercury contamination due to a chloro-alkali plant that was active during 12 years. Twenty-six surface sediment samples were collected from the area and mercury concentrations were measured by cold vapour atomic absorption spectrophotometry. A contour map was constructed from the results, indicating that mercury accumulated in a "hot spot" where concentrations reach more than 1 µg g-1. The model is able to estimate mobility of mercury in the sediments based on the distances between iso-concentration contours that determines an attenuation of concentrations factor. Values of attenuation ranged between 0.0729 (East of the hot spot, indicating higher mobility) to 0.7727 (North of the hot spot, indicating lower mobility).
  • Determination of synthetic dyes by high performance liquid chromatography (HPCL) in jelly powder Artigo

    Prado, Marcelo Alexandre; Godoy, Helena Teixeira

    Abstract in English:

    Synthetic dyes were determined by high performance liquid chromatography in 76 samples of regular jelly and diet jelly powders, of several flavors produced by seven different manufacturers. Three sample of each product, from different batches, were analyzed. The same qualitative composition was observed for products of the same flavor from different manufacturers, but the quantitative composition varied markedly from one manufacturer to the other. There were no or few significant differences between batches from a given manufacturer, demonstrating good quality control in the use of these additives by the food industry. None of the samples exceeded the limit stipulated by Brazilian legislation.
  • Study of the structure and solvation of the HNP-3, a natural antibiotic, by molecular dynamics Artigo

    Namba, Adriana M.; Degrève, Léo

    Abstract in English:

    The structure and hydration of the HNP-3 have been derived from molecular dynamics data using root mean square deviation, radial and energy distributions. Three antiparallel beta sheets were found to be preserved. 15 intramolecular hydrogen bonds were identified together with 36 hydrogen bonds on the backbone and 35 on the side chain atoms. From the point of view of the hydration dynamics, the analysis shows a high solvent accessibility of the monomer and attractive interactions with water molecules.
  • Employment of perovskite - type oxide in the propane and CO oxidations Artigo

    Silva, Paulo Roberto Nagipe da

    Abstract in English:

    Simultaneous oxidation/co-precipitation of an equimolar mixture of La(III) and Co(II) nitrates and La(III) nitrate and Mn(II) chloride afforded a hydroxide gel, which was converted to LaCoO3 and LaMnO3 on calcination at 600 °C. After calcination, the obtained perovskites have been characterised by X-ray diffraction (XRD), X- ray photoelectron spectroscopy (XPS), thermogravimetric analysis (DTA - TGA) and BET specific surface determination. Specific surface areas of perovskites were 12 - 60 m²/g. XRD analysis showed that LaCoO3 and LaMnO3 are simple phase perovskite - type oxides. Traces of LaOCl, in addition to the perovskite were detected in the LaMnO3. The catalytic behavior was examined in the propane and CO oxidation. The LaCoO3 catalyst was more active to CO2 than the LaMnO3 catalyst.
  • Internal energy dependence of the unimolecular dissociation channels of dimethyl ether Artigo

    Peres, Rodrigo; Linnert, Harrald Victor

    Abstract in English:

    Internal energy dependence of the competitive unimolecular dissociation channels of dimethyl ether were studied with the statistical RRKM formalism. The C-O and C-H fission reactions and the 1,2-H and 1,3-H shifts, and 1,1-H2 and 1,3-H2 molecular eliminations are discussed as a function of energy dependence of k a(E*), the microcanonical rate constant for production of transition states. C-O fission is the dominant process while reaction channels involving C-H fission, 1,1-H2 and 1,3-H2 elimination and production of MeOH should be competitive at energies around 400 kJ mol-1. The less favorable process is the channel of CH4 formation.
  • Natural products for dengue transmission control: larvicidal activity of Myroxylon balsamum (red oil) and of terpenoids and phenylpropanoids Artigo

    Simas, Naomi Kato; Lima, Elisangela da Costa; Conceição, Sheila da Rocha; Kuster, Ricardo Machado; Oliveira Filho, Alfredo Martins de; Lage, Celso Luiz Salgueiro

    Abstract in English:

    The bioassay-guided fractionation of the hexane extract obtained from the medicinal plant Myroxylon balsamum (red oil) was conducted in preparative thin layer chromatography on silica gel. The obtained fractions and some terpenoids and phenylpropanoids were assayed as larvicidal on third instar Aedes aegypti larvae, NPPN colony. The results indicate that the sesquiterpene nerolidol was the active constituent in the extract and that the sesquiterpenes were more active than the monoterpenes and phenylpropanoids utilized in this study. Lipophilicity seems to be an important property for the activity since the compounds with hydroxyl, carbonyl and methoxyl groups were less active. The results confirm also that essential oils can be a good tool for the control of dengue.
  • Development of a micro-heater for flow analysis systems: spectrophotometric determination of manganese in plant digest Artigo

    Smiderle, Marisa; Tomazzini, Maria Cristina; Reis, Boaventura F.

    Abstract in English:

    In this work a micro-heater device to be used as an integral part of the flow analysis manifold is described. The usefulness of the device was demonstrated using it in the development of a multicommutated flow analysis procedure for the spectrophotometric determination of manganese in plant digest. The method was based on the manganese oxidation by periodate in phosphoric acid medium to form the permanganate anion. The reaction development is dependent on the temperature and it was observed that at 25 °C a time interval of ca. 15 min was necessary for the reaction to attain equilibrium. Setting the temperature to 70 ºC, this time interval could be decreased to ca. 30 s. This condition was easily attained employing the proposed micro-heater device coupled to the manifold. The procedure was applied to manganese determination in soybean digests and results compared with those obtained by inductively coupled argon plasma optical emission spectrometry (ICP-OES). No significant difference at 90% confidence level was observed. A linear response for sample concentrations ranging from 5.0 to 30.00 mg L-1 Mn2+; a relative standard deviation of 1.3% (n = 6) for a typical sample containing 6.3 mg L-1 Mn2+; a sampling rate of 22 determinations per hour; a low reagent consumption, of 12.0 mg NaIO4 per determination; and a detection limit of 1.2 mg L-1 were achieved.
  • Content and composition of the essential oil of five accesses of mentrasto Artigo

    Castro, Henrique Guilhon de; Oliveira, Luiz Orlando de; Barbosa, Luiz Cláudio de Almeida; Ferreira, Francisco Affonso; Silva, Derly José Henriques da; Mosquim, Paulo Roberto; Nascimento, Evandro Afonso

    Abstract in English:

    This study aimed to analyse the content and the composition of the essential oil of five accesses of mentrasto (Ageratum conyzoides). Five accesses of mentrasto with three repetitions were used. The accesses were obtained in Mariana-MG (AMA), Piranga-MG (API), Visconde do Rio Branco (ARB) and Viçosa-MG (AVB and AVP). The essential oil was obtained by hydrodistillation and the identification of the oil components by CG and GC/MS. The ARB access presented the higher essential oil content, that is 0.70% (P < 0.05). Eleven chemical compounds were identified. The precocene I was the main constituent in the access API, and the precocene II was the main constituent in the accesses AMA, ARB, AVB and AVP.
  • The particle size effect on decrepitation during the thermal decomposition of limestones and coal Artigo

    Crnkovic, Paula Manoel; Polito, Wagner Luiz; Silva Filho, Claudionor Gomes da; Milioli, Fernando Eduardo; Pagliuso, Josmar Davilson

    Abstract in English:

    The use of fluidized bed combustors to burn coal is largely studied to permit the addition of limestone to capture SO2. The particle size for coal and limestone is an important parameter in this process. Thermogravimetry (TG) is used to elucidate the combustion and sulfation processes, but the experimental parameters must be evaluated to be representative in fluidized bed combustors. In the present study the effect of particle size is analyzed in the calcination of limestones and the combustion of coal through the thermogravimetric curve for limestone and derivative thermogravimetric curve for coal. Small peaks representing mass losses between 400 and 500 ºC are observed due to the jumping of particles out of the crucible. This effect, recognized as decrepitation is observed for mid-sized particles provoked by the release of water vapor trapped within their lattice.
  • Triterpenes and alkyl ferulates from Maprounea Artigo

    David, Juceni P.; Meira, Marilena; David, Jorge M.; Guedes, Maria Lenise da S.

    Abstract in English:

    This work describes the phytochemical study of hexane extracts from the stem of Maprounea guianensis. Besides 3-oxo-21alpha-H-hop-22(29)-en (moretenone), beta-sitosterol, lupenone and lupeol, a mixture of dodecosyl, tetracosyl, hexacosyl, octacosyl and triacontyl ferulates was also isolated, as well as 3-beta-acetoxy-lup-20(29)-en-28-oic acid, 3beta-O-trans-p-coumaroyl-lup-20(29)-en-28-oic acid and 3beta-O-trans-p-coumaroyl-urs-12-en-28-oic acid. The structures of these compounds were established by spectroscopic analysis.
  • Local anesthetics: interaction with human erythrocyte membranes as studied by ¹H and 31P nuclear magnetic resonance Artigo

    Fraceto, Leonardo Fernandes; Paula, Eneida de

    Abstract in English:

    The literature carries many theories about the mechanism of action of local anesthetics (LA). We can highlight those focusing the direct effect of LA on the sodium channel protein and the ones that consider the interaction of anesthetic molecules with the lipid membrane phase. The interaction between local anesthetics and human erythrocyte membranes has been studied by ¹H and 31P nuclear magnetic resonance spectroscopy. It was found that lidocaine (LDC) and benzocaine (BZC) bind to the membranes, increase the mobility of the protons of the phospholipid's acyl chains, and decrease the mobility and/or change the structure of the polar head groups. The results indicate that lidocaine molecules are inserted across the polar and liquid interface of the membrane, establishing both electrostatic (charged form) and hydrophobic (neutral form) interactions. Benzocaine locates itself a little deeper in the bilayer, between the interfacial glycerol region and the hydrophobic core. These changes in mobility or conformation of membrane lipids could affect the Na+-channel protein insertion in the bilayer, stabilizing it in the inactivated state, thus causing anesthesia.
  • Experimental and theoretical study of the reduction of Schiff bases derivated from 3,3-diphenylpropilamine Artigo

    Esteves-Souza, Andressa; Echevarria, Aurea; Sant'Anna, Carlos Mauricio R.; Nascimento, Maria da Graça

    Abstract in English:

    A series of seven Schiff bases have been synthesized from 3,3-diphenylpropilamine and substituted benzaldehydes. These imines were treated with NaBH4 in ethanol affording the corresponding amines in 98-55% yields. A molecular modeling study was performed with the Schiff bases in order to compare the theoretical parameters with the experimental results. The theoretical parameters were obtained by AM1 and PM3 semi-empirical methods. The analysis of charge, electron densities and LUMO coefficients suggested that the most favorable interactions should occur with Schiff bases containing electron-donating groups, in accordance with experimental yields, showing that the higher reactivity is due to higher electrophilic character of imine carbons.
  • Novel neutral iron(II) isocyanide maleonitrile dithiolate [Fe(S2C2(CN)2)(t-BuNC) 4] compound

    Morigaki, Milton K.; Silva, Elias M. da; Melo, Carlos V. P. de; Larica, Carlos; Biondo, Armando; Freitas, Jair C. C.; Dias, Gilson H. M.; Ribeiro, Holgadinei R.

    Abstract in English:

    FeBr2 reacts with the S2C2(CN)2(2-) ion (1:1 ratio) in the presence of an excess of t-BuNC in THF to give the mixed ligand [Fe(S2C2(CN)2)(t-BuNC) 4] compound. This neutral product with a formal oxidation state of two for the iron atom was characterized by conductivity measurements, and, i.r., Mössbauer, 13C and ¹H n.m.r. spectroscopy. There is a Fe-C pi back-donation strengthened towards isocyanide ligands, according to the data of 13C, ¹H n.m.r. and Mössbauer spectroscopy.
  • Chemical constituents of Ottonia corcovadensis Miq. from Amazon forest: ¹h and 13c chemical shift assignments Artigo

    Facundo, Valdir A.; Morais, Selene M.; Braz Filho, Raimundo

    Abstract in English:

    In an ethanolic extract of leaves of Ottonia corcovadensis (Piperaceae) were identified sixteen terpenoids of essential oil and the three flavonoids 3',4',5,5',7-pentamethoxyflavone (1), 3',4',5,7-tetramethoxyflavone (2) and 5-hydroxy-3',4',5',7-tetramethoxyflavone (3) and cafeic acid (4). Two amides (5 and 6) were isolated from an ethanolic extract of the roots. The structures were established by spectral analysis, meanly NMR (1D and 2D) and mass spectra. Extensive NMR analysis was also used to complete ¹H and 13C chemical shift assignments of the flavonoids and amides. The components of the essential oil were identified by computer library search, retention indices and visual interpretation of mass spectra.
  • Alkoxide as precursors in the synthesis of new materials through the sol-gel process Revisão

    Airoldi, Claudio; Farias, Robson Fernandes de

    Abstract in English:

    An overview about the role of alkoxides in the most recent uses of the sol-gel process in the synthesis of new materials is presented. Special attention is focused on the uses of silicon, aluminum, zirconium and titanium alkoxides. This review shows that the alkoxides enable the synthesis of new matrices with controlled surface area, acidity and porosity, as well as some unusual properties. The property associated with the solubility of metal alkoxides opens enormous possibilities of combining them for the synthesis films of powders with a very large range of metal compositions.
  • Synthesis of enaminones Revisão

    Ferraz, Helena M. C; Pereira, Fernando L. C.

    Abstract in English:

    The general term "enaminone" is applied to any compound bearing the conjugated system N-C=C-C=O. Enaminones are typical capto-dative ethylenes, showing particular properties due to pi-electron delocalization. Their reactivity can be predicted by structural patterns of substitution, conformation and configuration, making them versatile synthetic building blocks. In this review, a variety of methods for the synthesis of enaminones is described. The methods were divided into condensation of amines to beta-dicarbonyl compounds, addition of amines to <FONT FACE=Symbol>a,b</FONT>-unsaturated carbonyl compounds, condensation between carbonyl compounds and N-unsaturated functions and other methods, covering the period from 1993 to 2001.
  • Fat-soluble vitamins in food: an analytical approach Revisão

    Paixão, José A. da; Stamford, Tânia L. M.

    Abstract in English:

    This study concerns certain problems inherent to the determination of fat-soluble vitamins in food, from extraction methods to identification and quantification. The discussion involves the main official and unofficial extraction methods coupled with spectrophotometric and HPLC techniques in which vitamins samples are obtained through liquid-liquid-solid and liquid-liquid-solid-solid extraction, indispensable to the analytical separation of different chemical compounds with vitamin functions. A saponification stage, possibly coupled with supercritical fluid extraction appears to be mandatory in the determination of vitamins A and E in their alcoholic forms. Alternative identification and quantification procedures are outlined: biological and chemical assays, analytical separations by HPLC (normal and reversed-phase), UV detection (all fat-soluble vitamins) and fluorescence detection (retinoids and tocopherols). Automation from sample preparation to quantification stages increases the data acquisition rate.
  • Ruthenium complexes containing ethylenediaminetetraacetate Revisão

    Rein, Francisca N.; Rocha, Reginaldo C.; Toma, Henrique E.

    Abstract in English:

    This paper provides a survey of general aspects involved in the coordination chemistry of low-valent (mainly +III,+II), low-spin (d p5,d p6) ruthenium ions with ethylenediamine-N,N,N',N'-tetraacetate (edta) and their substituted derivatives. The topics covered herein include structure, reactivity, kinetics, thermodynamics, electrochemistry and spectroscopy. The contributions from either our research group or the literature over the last three decades are focused in this review.
  • Atmospheric ammonia: sources, transformation, sinks, and methods of analysis Revisão

    Felix, Erika Pereira; Cardoso, Arnaldo Alves

    Abstract in English:

    Ammonia is the most common alkaline gas of the atmosphere, being important in the neutralization of various processes that occur in the atmosphere. Its main sources of emission are the decomposition of organic matter and dejections of animals. Ammonia is used by man in diverse activities of production, therefore it is a gas that can contaminate work environments. Measurements of ammonia concentration in some parts of the world have shown great spatial and weather variation. This large variability makes it difficult to estimate the input of reduced nitrogen to different ecosystems from measurements.
  • Microemulsions: structure and application as drug delivery systems Divulgação

    Oliveira, Anselmo Gomes de; Scarpa, Maria Virgínia; Correa, Marcos Antonio; Cera, Luciane Flávia Rodrigues; Formariz, Thalita Pedroni

    Abstract in English:

    Depending on formula composition, microemulsions may be used as a vehicle for drug administration. In this work the main applicable parameters used in the development of pharmaceutical microemulsions (ME) are analyzed. The conceptual description of the system, theoretical parameters related to formation of internal phases and some aspects of ME stability are described. The pseudo ternary phase diagram is used to characterize ME boundaries and to describe different structures in several regions of the diagram. Some applications of ME as drug delivery systems for different administration routes are also analyzed. ME offer advantages as drug delivery systems, because they favor drug absorption, being in most cases faster and more efficient than other methods in delivering the same amount of drug.
  • Algae: from aquatic environment economy to bioremediation and analytical chemistry Divulgação

    Vidotti, Eliane Cristina; Rollemberg, Maria do Carmo E.

    Abstract in English:

    Algae constitute a large group of many different organisms, essentially aquatic and able to live in all systems giving them sufficient light and humidity. Some algae species have been used in the evaluation or in the bioremediation of aquatic systems. More recently algae have been suggested as interesting tools in the field of analytical chemistry. In this work the most important aspects related to the different uses of algae are presented with a brief discussion.
  • Modification of oils and fats by biotransformation Divulgação

    Castro, Heizir F. de; Mendes, Adriano A.; Santos, Júlio C. dos; Aguiar, Cláudio L. de

    Abstract in English:

    The oleochemical industry has a permanent interested in controlling the physical, functional and organoleptical properties of their products and in producing useful derivatives from their raw materials. The potential of biotechnology for developing novel or well-known products at more competitive costs meets the need of this industrial segment in expanding their goals. In this work some technical aspects, problems and perspectives related to the production of oil and fat derivatives using biotransformation techniques are discussed. Particular emphasis is given to the description of biotransformation processes using lipase as catalyst, in view of the great versatility of this enzyme class to mediate typical reactions in this technological sector.
  • Validation of the analytical methodology for evaluation of lapachol in solution by HPCL Nota Técnica

    Fonseca, Said G. C.; Silva, Leila B. L. da; Castro, Rebeka F.; Santana, Davi P. de

    Abstract in English:

    Lapachol is a naphthoquinone found in several species of the Bignoniaceae family possessing mainly anticancer activity. The present work consists of the development and validation of analytical methodology for lapachol and its preparations. The results here obtained show that lapachol has a low quantification limit, that the analytical methodology is accurate, reproducible, robust and linear over the concentration range 0.5-100 µg/mL of lapachol.
  • Irradiation of polymers using electron beams: characterization of positive ions through the time-of-flight technique Nota Técnica

    Rocco, Maria Luiza Miranda; Pontes, Frederico Celestino; Faraudo, Gustavo Sebastian; Souza, Gerardo Gerson Bezerra de; Weibel, Daniel Eduardo; Pinho, Roberto Rosas

    Abstract in English:

    With the aim of studying the interaction of fast electrons with solid surfaces we have developed an experimental set-up based on electron stimulated desorption (ESD) coupled to time-of-flight (TOF) mass spectrometry. Poly(methyl methacrylate) and poly(vynil chloride) samples have been irradiated by a pulsed electron beam of 1.2 keV and 0.18 µs FWHM. The results show that H+ is the main ionic species to desorb after electron bombardment. In addition, other ionic fragments were also observed and assigned. These results show the potentiality of this technique in the study of ESD of polymers.
  • Experimental general chemistry: a new teaching approach Educação

    Luz Júnior, Geraldo Eduardo da; Sousa, Samuel Anderson Alves de; Moita, Graziella Ciaramella; Moita Neto, José Machado

    Abstract in English:

    This essay describes a new didactic approach, in according with the national curriculum guidelines for chemistry undergraduate courses in Brazil, employed during the one-semester course "Experimental General Chemistry" for chemistry undergraduate students at the Federal University of Piauí. The new approach has positively helped student's training by improving their reading skills and their understanding of scientific reports, by developing the use of electronic tools to search and to recover the required knowledge for their learning activities, and by improving their skills of understanding published texts and dealing with digital sources. At the same time the students are strongly stimulated to enter the research program for undergraduate students available at the University.
  • Fritz Feigl: his work and new technical-scientific fields spun off from it Assuntos Gerais

    Espinola, Aïda

    Abstract in English:

    Fritz Feigl's scientific legacy of more than 500 original publications of spot reactions and new chemical concepts, includes a precise definition of identification limit, the difference between specific and selective reactions, and the masking/demasking of chemical reactions, the selective functionalization for the development of new reactions. It resulted in a considerable and varied number of new applications evident in hundreds of citations of his publications, up to 2003, throughout the thirty years following his passing away, and comprehending scientific as well as commercial fields, like that of kits for exploratory tests, based on his reactions and of his followers.
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