Uma metodologia simples e eficiente para a cloração de compostos aromáticos ativados utilizando o ácido tricloro-isocianúrico

The chlorination of activated aromatic rings is efficiently achieved under mild conditions by reaction of aromatic compounds with trichloroisocyanuric acid in acetonitrile, at room temperature, leading to products in 60-95% isolated yields and good regioselectivity.

Constituintes químicos das flores de Pterogyne nitens (Caesalpinioideae)

The phytochemical investigation of the flowers of Pterogyne nitens (Caesalpinioideae) resulted in the isolation and identification of nine phenolic derivatives, quercetin 3-O-sophoroside, taxifolin, astilbin, ourateacatechin, caffeic, ferulic, sinapic, chlorogenic and gallic acid, besides two guanidine alkaloids, pterogynine, pterogynidine. This is the first time these compounds have been reported in P. nitens flowers. As this is a monospecific genus, these secondary metabolites may have taxonomical significance. Their structures were assigned on the basis of spectroscopic analyses, including two-dimensional NMR techniques.

Sobre uma degenerescência acidental nos deslocamentos químicos de RMN de 31P{¹H} em complexos difosfínicos de rutênio

The [RuCl(bipy)(dppb)(4-pic)]PF6 complex was prepared and fully characterized. The X-ray crystal structure of this complex was determined in order to make an unambiguous distinction between the two possible positions of the 4-methylpyridine ligand (4-pic) in the compound: trans to phosphorus atom or trans to nitrogen atom. The [RuCl(bipy)(dppb)(4-pic)]PF6 complex exhibits an unusual temperature-dependent accidental degeneracy of the 31P chemical shifts in its solution NMR spectrum.

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.

Constituintes químicos dos frutos de Copaifera langsdorffii Desf.

Phytochemical investigation of the hexane extract of fruit shells of Copaifera langsdorffii Desf. (Caesalpinioideae) afforded ent-kaur-16-en-19-oic acid, polyalthic acid, nivenolide and the mixture of caryophyllene oxide and ent-kaur-16-en-19-oic acid. The chloroform extract of unripe seeds led to the isolation of coumarin and the GC/MS analysis of the extract allowed the identification of 81.8% of the fatty acid composition after hydrolysis followed by methylation. The main fatty acid identified was oleic acid (33.1%). The isolation of all secondary metabolites was accomplished by modern chromatographic methods and the structure determination was accomplished by spectrometric methods (IR, MS, NMR ¹H and 13C).

A tabela periódica dos elementos químicos prevista por redes neurais artificiais de Kohonen

Although several chemical elements were not known by end of the 18th century, Mendeleyev came up with an astonishing achievement: the periodic table of elements. He was not only able to predict the existence of (then) new elements but also to provide accurate estimates of their chemical and physical properties. This is certainly a relevant example of the human intelligence. Here, we intend to shed some light on the following question: Can an artificial intelligence system yield a classification of the elements that resembles, in some sense, the periodic table? To achieve our goal, we have fed a self-organized map (SOM) with information available at Mendeleyev's time. Our results show that similar elements tend to form individual clusters. Thus, SOM generates clusters of halogens, alkaline metals and transition metals that show a similarity with the periodic table of elements.

Métodos de amostragem e análise para compostos reduzidos de enxofre atmosférico

This work presents a review of sampling and analytical methods that can be applied to atmospheric traces of reduced sulphur compounds (RSC) in the atmosphere. Sampling methodology involving discontinuous methods with preconcentration is mostly used. For the most part, adsorption on solids and cryogenic capture are applied as a procedure. The analysis of these compounds has been done mainly by gas chromatography with FPD, fluorescence and spectrophotometry. Advantages and disadvantages of the methodologies are also mentioned in this paper, aiming to guide the reader towards the most appropriate choice of a sampling and analytical method for RSCs.

Espectroscopia Mössbauer na caracterização de compostos ferrosos em solos e sua relação com retenção de fósforo

The chemical role of iron-bearing compounds on the dynamics of phosphorus in selected Brazilian latosols was investigated. The iron oxides were characterized in an attempt to assess their main chemical-mineralogical properties influencing the ion sorption mechanisms in those pedosystems. It was found that increasing total iron contents tend to increase the phosphorus adsorption capacity in the selected soils. 110 K-Mössbauer data reveal that the dominant iron oxides are hematite and goethite. Particularly for the yellower soil samples some prominent doublets, more certainly due to superparamagnetic relaxation, may be assigned to corresponding fractions of relatively small-sized particles.

químicos das folhas de Qualea grandiflora: atribuição dos dados de RMN de dois flavonóides glicosilados acilados diastereoisoméricos

Phytochemical investigation from leaves of the Qualea grandiflora (Vochysiaceae) resulted in the isolation and identification of kaempferol-3-O-α-L-(4"-E-p-coumaroyl)-rhamnoside, kaempferol-3-O-α-L-(4"-Z-p-coumaroyl)-rhamnoside, squalene, phytol, lupeol, α-amyrin, β-amyrin, sitosterol, sitostenone, sitosterol-3-O-β-D-glucopyranoside, ursolic and oleanolic acids. The structures of the compounds were identified by 1D- and 2D-NMR experiments, mass and UV spectrometry and comparison with literature data.

Gestão integrada de resíduos químicos em instituições de ensino superior

Since chemical residues management must be seriously considered at institutions of higher education and due to the relevance of this subject for students, this work proposes the involvement of the scientific community in the establishment of a program for management of chemical residues at universities, starting with a committee, to coordinate the process. The program should integrate the entire scientific community in an organized effort. The program involves legislative, educational and environmental management aspects, with environmental education as an important tool to integrate all the administrative areas of a chemistry department.

Materiais à base de óxido de ferro para oxidação de compostos presentes no efluente da despolpa do café

Materials based on pure iron oxide and impregnated with niobia (Nb2O5) were prepared. Their catalytic activities were tested on the oxidation of compounds present in the wastewater from the processing of coffee berries. Particularly caffeine and catechol were tested. The oxidation reactions were carried out with the following systems (i) UV/H2O2, (ii) photo-Fenton and (iii) heterogeneous Fenton. All materials were characterized with X-ray diffraction, Mössbauer and infrared spectroscopy. Iron was mainly in the forms of goethite and maghemite. The oxidation kinetics were monitored by UV-vis and the oxidation products were monitored by mass spectrometry. The photo-Fenton reaction presented highest oxidation efficiency, removing 98% of all caffeine and catechol contents.

Constituintes químicos de Vernonia chalybaea mart.

The chemical investigation of the hexane and ethanol extracts from aerial parts of Vernonia chalybaea conducted to the isolation and characterization of a new aliphatic tetrahydroxyl ether, along with a series of known compounds such as 4 α,10 α-epoxyaromadendrane, friedelin, taraxasteryl acetate, pseudotaraxasteryl acetate, lupeyl acetate, lupeol, α-amiryn, β-amiryn, β-sitosterol, stigmasterol, 2,3-dimethyl-1,2,3-tri-hydroxybuthanol, angophorol, angophorol-7-O-glucoside, angophorol-7-O-rutinoside, 3,7-dimethoxy-5,3',4'-trihydroxyflavone and acacetin. The structures of all compounds were determined by spectroscopic analysis and comparison with published spectral data.

Indicadores químicos de qualidade da matéria orgânica de solo da sub-bacia do Rio das Mortes sob manejos diferenciais de cafeeiro

This work evaluated the chemical quality of organic matter (OM) of a Brazilian Oxisol cultivated with coffee plants, under organic and conventional managements. Total organic C (TOC), light fraction C (LF-C) and C in humic (HA-C) and fulvic (FA-C) acids fractions was measured. Amongst the evaluated indexes, TOC and LF-C discriminated better OM attributes as a function of management. The stratification ratio (TOC5-10cm/TOC10-20cm) did not show differences between the systems studied. The organic system can contribute to the sustainability of coffee plantations in Brazil, because it maintains the chemical attributes of OM closer to the indexes verified under forest conditions.

Constituintes químicos do caule de Senna reticulata Willd. (Leguminoseae): Chemical constituents isolated from the wood of Senna reticulata Willd.

The phytochemical investigation of the wood extracts of Senna reticulata (Leguminoseae) yielded six anthraquinones: chrysophanol, physcion, aloe-emodin, 1,3,8-trihydroxyanthraquinone, 3-methoxy-1,6,8-trihydroxyanthraquinone, emodin and the chrysophanol-10,10' bianthrone. The triterpenes a and b-amirin, the steroids b-sitosterol and stigmasterol as well as the flavonoid kaempferol were also identified. The structures were established by spectral analysis, including two-dimensional NMR techniques. It is the first report of 1,3,8-trihydroxyanthraquinone and 3-methoxy-1,6,8-trihydroxyanthraquinone in higher plants.

Constituintes químicos e avaliação do potencial antiinflamatório e antioxidante de extratos das folhas de Chomelia obtusa Cham. & Schltdl. (Rubiaceae)

The phytochemical investigation of Chomelia obtusa leaves led to the isolation of four triterpenes (3-O-β-D-quinovopyranosyl-28-O-β-D-glycopyranosyl quinovic acid, 3-O-β-D-quinovopyranosyl-28-O-β-D-glycopyranosyl cincholic acid, and a mixture of ursolic and oleanolic acids), two flavonoids (3-O-β-D-glycopyranosyl quercetin, 3-O-[α-L-rhamnopyranosyl-(1→6)-β-D-galactopyranoside] quercetin), besides bornesitol and a mixture of 3,5- and 4,5-O-dicaffeoyl quinic acids. The structures of the isolated compounds were assigned on the basis of spectroscopic data, including two-dimensional NMR methods. The anti-inflammatory and antioxidant activities of the crude methanolic extract and of its fractions were evaluated. This is the first report on the chemical and biological investigation of the Chomelia genus.