Exploring Polypyrrole as Extraction Phase for Disposable Pipette Extraction Method for Multiclass Organic Micro-Pollutant Determination in River and Tap Water Using Gas Chromatography-Mass Spectrometry
The use of a polypyrrole (PPy) is described as an efficient extraction phase for disposable pipette extraction (DPX), in a fast and ruggedized analytical method for simultaneous determination of 18 organic micro-pollutants in water using gas chromatography-mass spectrometry (GC-MS). The DPX-blank pipettes were filled with PPy, a material produced through the chemical polymerization of PPy using iron(III) chloride hexahydrate. The optimized conditions were 5 extraction cycles with 600 µL of sample, adjusted to pH 9, and desorption with 150 µL of ethyl acetate using 7 cycles with the same aliquot. The calibration...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Theoretical Calculations on the Mechanism of Hydrogenation of Diphenylacetylene over Pdn (n = 1-4) Clusters
Diphenylacetylene (DPA) is a precursor of stilbene and benzil, and reduction of DPA or its derivatives with metallic reagents is both an old and contemporary topic of research. By means of density function theory (DFT) calculations, a detailed investigation of the mechanism of the hydrogenation of DPA over Pd clusters was carried out at the molecular level. The various species structures in the hydrogenation of DPA over Pd clusters were optimized and analyzed. The calculations indicate that the reactions over different Pd clusters share similar reaction mechanisms, and the entire reaction path could be divided into approxi...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Determination of Bisphenol A in Paper Products by Synchronous Fluorescence Spectoscopy and Estimation of Daily Exposure
In this study, a simple and fast procedure was developed and validated for the determination of bisphenol A (BPA) in paper products using synchronous fluorescence spectroscopy. The method was used for the determination of BPA in thirteen types of paper products, including thermal receipt papers, lottery tickets, bus tickets, business cards, mailing envelopes, flyers, napkins, printing paper, food contact paper, kitchen rolls, toilet paper, newspapers, and magazines. BPA was found in 98% of thermal receipt papers (n = 341) at concentrations ranging from below the limit of quantification (LOQ) to 27.7 mg g − 1 with a g...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Isolation, Absolute Configuration and Cytotoxic Activities of Alkaloids from Hippeastrum goianum (Ravenna) Meerow (Amaryllidaceae)
The phytochemical study of Hippeastrum goianum led to the identification of 13 compounds by means of gas chromatography-mass spectrometry (GC-MS) and nuclear magnetic resonance (NMR). Compounds 7-demethoxy-9-O-methylhostasine (1) and 7-deoxi-trans-dihydronarciclasine (2) had their absolute configurations determined by vibrational circular dichroism (VCD). This is the first time that compound 1 is described in the Amaryllidaceae family. The cytotoxicity of all isolated compounds was tested against colorectal carcinoma (HCT 116), breast carcinoma (MCF-7), and non-tumor human retinal pigment epithelium (RPE) cell lines. The h...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

A Simple Approach to Analyze Sugar Nectar Composition in Flowers Using Capillary Electrophoresis and Enzymatic Assays
Despite the obvious importance of nectar, the composition of this solution remains surprisingly understudied to most of the flowers. Here we describe a simple, low-cost, and reliable methodology to analyze the three main sugars present in 210 nectar samples of Christmas Bellflowers using capillary electrophoresis (CE) and enzymatic assays. CE separation (-16 kV) was made using an electrolyte containing 36 mM NaOH pH 12, 15 mM sorbic acid, 0.5 mM hexadecyl trimethylammonium bromide (CTAB), and indirect UV detection. 72.9% of analyzed nectar samples were sucrose dominant; 13.3% sucrose rich only and 13.8% were fructose rich....
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Preparation of a New Polymeric Deep Eutectic Solvent and Its Application in Vortex-Assisted Liquid-Liquid Microextraction of Parabens in Foods, Cosmetics and Pharmaceutical Products
A vortex-assisted liquid-liquid microextraction method combined with high performance liquid chromatography-diode array detector has been developed for the determination of parabens in foods, cosmetics and pharmaceutical products. In this work, polymeric deep eutectic solvents composed of DL-menthol and polyethylene glycol with three different light grades were prepared successfully for the first time and used as extraction solvents. The influencing parameters on the extraction efficiency including type of extraction solvent, salt addition, composition of deep eutectic solvent, volume of extraction solvent, extraction time...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Virtual Screening of Secondary Metabolites of the Family Velloziaceae J. Agardh with Potential Antimicrobial Activity
The objective of this work was to carry out a bibliographic survey of secondary metabolites isolated from the Velloziaceae family, creating a bank of compounds. After the bank was created, four prediction models for potentially active compounds against pathogenic microorganisms (Candida albicans, Escherichia coli, Pseudomonas aeruginosa and Salmonella sp.) were obtained trying to identify which metabolites would be more active against the strains. Four sets of compounds with known activity for microorganisms were selected for the construction of predictive models from the CHEMBL database. Another bank with 163 unique molec...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

One-Step Isolation of Monoterpene Indole Alkaloids from Psychotria leiocarpa Leaves and Their Antiviral Activity on Dengue Virus Type-2
The leaf MeOH extract of Psychotria leiocarpa (Rubiaceae) showed in vitro non-cytotoxic and anti-dengue virus serotype 2 (DENV2) activity in human hepatocarcinoma cell lineage (HepG2). A one-step and cost-effective reversed-phase solid-phase extraction method based on high-performance liquid chromatography (HPLC) parameters allowed the isolation, directly from this bioactive extract, of the monoterpene indole alkaloids: N-glucopyranosyl vincosamide (1), vincosamide (2) and strictosidinic acid (3). The chemical structures were characterized based on 1D and 2D nuclear magnetic resonance (NMR), UV and high-resolution mass spe...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Synthesis, in silico Study, Theoretical Stereochemistry Elucidation and Antifungal Activity of New Imides Derived from Safrole
Ten imides derived from safrole, 4a-4j, were synthesized and their structures were fully characterized by infrared (IR) spectroscopy, 1H and 13C nuclear magnetic resonance (NMR) spectroscopy and high resolution mass spectrometry (HRMS) analysis. Among the ten imides studied, eight are new. The compounds were evaluated in an in silico study and showed strong to moderate antifungal activity against various strains of Candida and Cryptococcus. In particular, compounds 4b, 4c and 4h exhibited strong antifungal activity, with minimum inhibitory concentration (MICs) between 0.17-0.73 µmol mL-1. The compound 4j exhibited an...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Multivariate Analysis: Use of Doehlert Design (DD) for Optimization of a Simple Sample Preparation Procedure for the Determination of Inorganic Constituents in Cocoa Beans Employing Microwave Acid Digestion and ICP OES
This study presents a microwave-assisted procedure for sample preparation of cocoa beans using diluted HNO3 with H2O2 for the determination of Ba, Ca, Cu, K, Mg, Mn, P, S, Sr and Zn by inductively coupled plasma optical emission spectrometry (ICP OES). Doehlert modified design was used for optimization of experimental condition, and the volume of H2O2 (0, 0.5, 1.75 and 3 mL) and concentration of HNO3 (0.5, 3.75 and 7 mol L-1) were evaluated. The best experimental conditions were chosen considering lower residual acidity (RA), lower dissolved organic carbon (DOC) and the acceptable trueness range (80-120%), were 5 mL of 3.7...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Pueraria lobata Root Constituents as Xanthine Oxidase Inhibitors and Protective Agents against Oxidative Stress Induced in GES-1 Cells
Ultrafiltration coupled with liquid chromatography-mass spectrometry (LC-MS) was established to screen xanthine oxidase (XO) inhibitors from Pueraria lobata root extract. Four compounds were screened out and identified as puerarin, daidzin, daidzein and genistein with half-maximal inhibitory concentration (IC50) values of 30.8, 5.31, 14.5 and 3.02 µg mL − 1 on XO, respectively. The interactions between these compounds and XO were investigated by fluorescence spectroscopic method. The hydrogen peroxide induced oxidative stress model of human normal gastric epithelial cell lines (GES-1) was used to investigate th...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Novel N-Heterocyclic Carbene Silver(I) Complexes: Synthesis, Structural Characterization, Antimicrobial and Cytotoxicity Potential Studies
In this study, a series of unsymmetrical N,N-disubstituted benzimidazolium salts were synthesized as N-heterocyclic carbene (NHC) (2a-2j) and their AgI complexes. Their structures were characterized by elemental analyses, 1H and 13C nuclear magnetic resonance (NMR) and infrared (IR) spectroscopy techniques. Further, both the salts and their silver(I)-NHC complexes have been evaluated for their potential antibacterial properties against a panel of bacterial strains namely, Micrococcus luteus, Listeria monocytogenes, Salmonella Typhimurium, Staphylococcus aureus and Pseudomonas aeruginosa. The results show that silver comple...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Synthesis and Characterization of Hybrid Polymer Based on Functionalized Silica as Efficient Adsorbent for Heavy Metal Ions from Aqueous Solution
An organic-inorganic hybrid material based on a silica matrix and functionalized with imidazole group was successfully synthesized by the sol-gel process. The characterization techniques enabled the confirmation of the proposed structure as well as the effectiveness of the imidazole ring functionality in the structure of the material. It is insoluble in water and showed an anion exchange capacity of 2.944 mmol g-1, an excellent capacity for the adsorption of metal ions according to the literature. Thus, the metal halides CuCl2, CdCl2 and NiCl2 were adsorbed by the modified silsesquioxane from aqueous solutions. The adsorpt...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Corrosion Protection of Steel by Volatile Corrosion Inhibitors: Vapor Analysis by Gas-Diffusion Microextraction and Mass Loss and Electrochemical Impedance in NaCl Deliquescence Tests
A new methodology using gas-diffusion microextraction (GDME) was developed for the analysis of volatile corrosion inhibitors (VCIs). The evaluation of the inhibition efficiency and corrosion rate ( ν ) was performed by NaCl deliquescence tests and correlated with measurements of polarization resistance (Rp) obtained from electrochemical impedance spectroscopy (EIS) analysis and with the pH resulting from the atmosphere of the inhibitor (pHGDME). The correlation obtained between n and pHGDME indicates that the higher the value of pHGDME the lower the corrosion rate. The Raman spectra of steel was used to monitor in situ ...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Absolute Configuration of (−)-Cubebin, a Classical Lignan with Pharmacological Potential, Defined by Means of Chiroptical Spectroscopy
This work describes the first determination of the absolute configuration (AC) of ( − )-cubebin by means of electronic circular dichroism (ECD), supported by quantum chemical calculations. The comparison of experimental ECD with the corresponding quantum chemical prediction for the proper diastereoisomer resulted in the definitive assignment of the AC of the naturally occurring ( − )-cubebin as (8R,8aR,9S). The challenging determination of the relative configuration (RC) of cubebin based only on experimental nuclear magnetic resonance (NMR) methods is stressed. Computation of the 13C and 1H NMR chemical shifts ...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Cocoa Agro-Industrial Residue (Theobroma cacao) as Inducer of the Production of Fungal Laccase and Kojic Acid for Application in the Biodegradation of 17-α-Ethinylestradiol
Due to the ability to catalyze the oxidation of several substrates, the enzyme laccase has been used in several applications, among them the bioremediation of emerging pollutants. This work evaluate the capacity of the cocoa agro-industrial residue to induce the production of Pycnoporus sanguineus laccase and to apply the enzymatic extract in the biodegradation of 17- α -ethinylestradiol (EE2). The macro and micronutrient levels of the cocoa residue were previously evaluated to establish correlations with induction of enzymatic production. The fungus was cultured for 7 days at 28 °C and shaking at 150 rpm. For th...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Temporal Evolution of Roughness Development on Polymer Surfaces Exposed to Non-Thermal Plasma
Processes such as ablation, erosion and corrosion generally create roughness patterns on solid surfaces. Despite the randomness of this phenomenon, some patterns can be described mathematically by studying statistically the mechanisms behind them. This paper reports an experimental study on the temporal evolution of the roughness development of polymer surfaces exposed to argon non-thermal plasma under reduced pressure of 5 mbar and 65 W of applied power. The substrates studied were polypropylene, high density polyethylene, polyamide-6 and poly(ether ether)ketone. The mean roughness data as well as the saturation roughness...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Quick Identification of the Time of Maturation of Artisanal Minas Cheese by FTIR-ATR Spectroscopy and Multivariate Techniques
The objective of this work is the identification of cheese maturation time using attenuated total reflection Fourier transform spectroscopy (FTIR-ATR) data and analytical measurements associated with chemometrics techniques. Minas artisanal cheeses were collected from 8 producers matured at times 1, 7, 14, 21, 28, 45 and 60 days, fractioned in rind and crumb for moisture, water activity (aw), dry in fat extract, pH, acidity, ashes, protein, extent and depth of proteolysis, color and identification of functional groups in FTIR-ATR. Principal component analysis (PCA), multiple linear regression (MLR) and partial least square...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

A Simple and Efficient Optimized Solid-Liquid Extraction with Low Temperature Partition Procedure for Dissipation and Translocation Study of Pesticide Residues in Rice Grains
This study evaluates the dissipation of bifenthrin and deltamethrin residues in unhulled rice and the translocation of these insecticide residues in husked rice stored at 25 °C in a biochemical oxygen demand (BOD) incubator for 35 days. For pesticide determination, the simple and efficient solid-liquid extraction methods with low temperature partition (SLE/LTP) followed by gas chromatography with electron capture detection (GC-ECD), for unhulled and husked rice were op timized and validated. These methods produced results of validated parameters consistent with Brazilian legislation, showing good efficiency (recovery r...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Analysis of the Gene Expression and RNAi-Mediated Knockdown of Chitin Synthase from Leaf-Cutting Ant Atta sexdens
Chitin synthase (CHS) is the enzyme specifically associated with chitin synthesis, an important component of diverse organisms including insects. Two alternative spliced transcripts of the CHS gene (AsCHS-A1 and AsCHS-A2) were identified by quantitative reverse-transcription polymerase chain reaction (RT-qPCR) during the development of the leaf-cutting ant Atta sexdens. Expression profiles of AsCHS-A transcripts increased from larva to pupae and decay in workers. Phylogenetic analysis showed both transcripts are classified within class A insect CHSs. AsCHS-A1 showed the highest expression level in larvae and pupae, while A...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Kinetic Parameters of the Thermal Oxidation and Degradation Reactions in Soybean Oil and Palm Olein
This study aimed to determine the kinetic parameters for the thermal oxidation of these oils and of their residual used oils from the pre-frying industrial step on preparing breaded chicken meat. The main reactions were followed by thermogravimetry (TG) and differential scanning calorimetry (DSC); the formation of the produced substances was monitored by gas chromatography flame ionization detector (GC-FID) and Fourier transform infrared spectroscopy (FTIR). These analyses indicated different chemical pathways, according to the type of unsaturation and changes in the molecular structures of the fatty acids in the oils. Fro...
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Action Items for Latin-American Chemists and Chemical Societies to Improve Equity and Diversity in Science
The chemists from Latin-America need to do more to achieve equality in the scientific world and gain greater recognition by the broader chemical community. For this, we should rethink our strategy to fight for a more inclusive science, not only internationally but also within our region. Raise your hands and take actions to support this movement. (Source: Journal of the Brazilian Chemical Society)
Source: Journal of the Brazilian Chemical Society - October 9, 2020 Category: Chemistry Source Type: research

Evaluation of Brazilian Monovarietal Extra Virgin Olive Oils Using Digital Images and Independent Component Analysis
Digital images associated with chemometric tools, in a non-destructive approach, have been applied for the evaluation of the Brazilian monovarietal extra virgin olive oil. Independent component analysis (ICA) was employed in the image data evaluation of olive oils produced from distinctive olive varieties, and it was successful in highlighting the natural grouping among the samples based on the color histograms (red, green and blue (RGB) channels). The study ’ s proposal indicates the ability of accurate separation of the twenty-four samples considering their color. To conclude and support the hypothesis, principal c...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study
This is a density functional theory (DFT)-based (M06) study on the polyurethane formation from 1,6-hexamethylenediisocyanate (1,6-HDI) reacting with the monoacylglycerol obtained from the babassu oil. As the lauric acid is the most abundant fatty acid in the vegetable oil, the 2-monolaurin was chosen to scrutinize the polyurethane formation. An analysis of two different mechanisms (stepwise and concerted) showed the concerted pathway as the most favorable, which involves the transference of the hydrogen in the 2-monolaurin to a nitrogen atom in the 1,6-HDI. Finally, the dimerization process takes place by coupling of ureth...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Lignocellulosic Residues from the Brazilian Juice Processing Industry as Novel Sustainable Sources for Bioenergy Production: Preliminary Assessment Using Physicochemical Characteristics
This work aims to investigate the energy-related characteristics of apple bagasse, orange bagasse and cashew-apple bagasse to identify their potential as bioenergy feedstocks. For this, a detailed characterization was performed, including proximate analysis, ultimate analysis, atomic molar ratio, heating values, chemical composition, bulk density, bioenergy density, fuel-value-index (FVI), fossil fuel equivalence and potential CO2 retention. Proximate composition revealed moisture, volatile matter, fixed carbon and ash contents in the range of 7.8-9.3%, 67.1-74.2%, 16.2-22.0% and 1.6-5.7%, respectively. Typical values for ...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Profiling the Cymbopogon nardus Ethanol Extract and Its Antifungal Potential against Candida Species with Different Patterns of Resistance
The essential oil of Cymbopogon nardus, citronella, has been extensively studied. However, the chemical and biological properties of the ethanolic extract (EE) of C. nardus have not been evaluated. The aim of this study was to characterize the chemical composition of the EE of C. nardus and its active fraction (FrD). Moreover, the cytotoxic and antifungal properties of these extracts against Candida species with different resistance profiles to conventional drugs were evaluated. The compounds identified in EE were mono-C- and di-C-glycosyl flavones and phenylpropanoid glycosides. Phenylpropanoid glycosides were identified ...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Synthesis and Evaluation of the Fungal Activity of New Pyrazole-Carboxamides against Colletotrichum gloeosporioides
The pyrazole core has been recognized by their biological properties and included in the synthesis of modern agrochemicals. Part of these studies consists of making structural modifications to pesticides for commercial purposes to increase efficacy. In this article, we present the synthesis of four new pyrazol-4-carboxamide 8a-8d derivatives (PCD), through a four-step synthetic protocol, starting with edaravone 1 and primary amines like benzo-fused, aliphatic, and hydrazines, through a process of low environmental impact. Synthesized derivatives were evaluated against one fungal strain of Colletotrichum gloeosporioides BA3...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Dereplication of Aporphine Alkaloids by UHPLC-HR-ESI-MS/MS and NMR from Duguetia lanceolata St. -Hil (Annonaceae) and Antiparasitic Activity Evaluation
Although the genus Duguetia is well known for producing alkaloids as chemical constituents, there are no reports of alkaloids identified in the species D. lanceolata. Thus, aiming to identify the chemical composition of this species, the dereplication of alkaloidic phase was performed by use of ultra-high performance liquid chromatography high resolution electrospray ionization tandem mass spectrometry (UHPLC-HR-ESI-MS/MS) and 1H nuclear magnetic resonance (NMR). The chromatographic fractionation of the alkaloid extract from Duguetia lanceolata (Annonaceae) leaves afforded four fractions (I-IV) that were shown to be compos...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Optimization and Validation of LLE-LTP and QuEChERS Methodologies for Determining 2,4-D in Water Samples
2,4-Dichlorophenoxyacetic acid (2,4-D) has been one of the main herbicides used to control weeds, however, due to its high use it can promote episodes of environmental contamination. Therefore, this study aimed to optimize and validate the liquid-liquid extraction with low-temperature partition (LLE-LTP) and the quick, easy, cheap, effective, rugged, and safe (QuEChERS) methods for determining 2,4-D in water samples by high performance liquid chromatography with diode array detector. The recovery percentages of the two methodologies were close to 100 ± 3%, and the limits of quantification were 2.0 and 3.1 µg L...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Effects of Temperature and Concentration on the Determination of PET Viscosity
This work describes the use of experiment planning to investigate the effects of the variables temperature and concentration of the polymer solution on the viscosity test of polyethylene terephthalate (PET). For this, the response surface methodology was based on a central composite rotatable design (CCRD) to optimize the combinations of the analytical conditions. With the analysis of the standard sample of PET with intrinsic viscosity of 0.630 ± 0.008 dL g-1 and 2-chlorophenol solvent, it was observed that the solution flow temperature and PET concentration caused significant effects on the results, while the stora...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Omega-3 and Omega-6 Determination in Nile Tilapia’s Fillet Based on MicroNIR Spectroscopy and Multivariate Calibration
Tilapia (Oreochromis niloticus) is the most cultivated fish species in Brazil. Studies have shown that fish consumption is related to the prevention of cardiovascular diseases due to its high contents of polyunsaturated fatty acids, as omega-3 (n-3) and omega-6 (n-6). In this sense, a new method to determine omega-3 and omega-6 by near-infrared (NIR) spectroscopy and multivariate calibration based on partial least squares (PLS) was proposed. Spectra of fillets of Nile tilapias packed under vacuum were obtained and compared to the reference method (gas chromatography) used for quantification of fatty acids. The outliers wer...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Electroanalytical Method for Determination of Trace Metals in Struvite Using Electrochemically Treated Screen-Printed Gold Electrodes
We present an electroanalytical method using square-wave anodic stripping voltammetry on electrochemically-treated screen-printed gold electrodes to the simultaneous determination of lead(II), copper(II) and mercury(II) in struvite (natural fertilizer produced from urine). Electrochemical treatment via cyclic voltammetry of the working electrodes increased surface rugosity that improved the electroanalytical responses for the three metals. Under optimized conditions and using a deposition time of 90 s, the proposed method presented the following limit of detection values: 1.3 µg L-1 for lead(II), 2.0 µg L-1 for...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Accessing Basic Sites on Modified CoFe2O4 Nanoparticles: Addressing the Selective Oxidation of Benzyl Alcohol and Unraveling the Au:Pd Ratio Effects by XPS
AuPd nanoparticles have gained substantial attention due to their application in selective oxidation of alcohols. However, due to the radical nature of the oxidation of benzyl alcohol, under specific conditions, even without a catalyst, the reaction occurs and affects the selectivity of the system. Therefore, we aimed to develop a catalyst that enables the control of the oxidation leading to higher reaction selectivity. To accomplish this, we have prepared a catalytic support comprised of CoFe2O4 nanoparticles impregnated with Sr(OH)2 that presented a significant control of the reaction selectivity without any metal or ext...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Crystallographic Changes Accompanying the Verwey Transition in a Magnetite from Steatite
The crystallographic structural analysis of the magnetite of a steatite rock at 298 K, (saturation magnetization, σ = 95.0 J T-1 kg-1) showed two cubic networks and, below Verwey temperature (TV ca.120 K) a monoclinic structure, basing on their cell dimensions and different transitional behaviors when reducing the temperature. A monoclinic structure was identified from their cell dimensions and different transition behaviors when reducing the temperature. The average chemical formula of this almost stoichiometric magnetite was deduced from the chemical analysis, 298 K-M össbauer and the structural refinement. Th...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Antibacterial Activity of 2-Amino-1,4-naphthoquinone Derivatives against Gram-Positive and Gram-Negative Bacterial Strains and Their Interaction with Human Serum Albumin
A series of 2-amino-1,4-naphthoquinone derivatives (NQA-NQF) was synthesized by alternative methods (ultrasonication and microwave irradiation), with yields ranging from 40 to 71%, and without the need of further recrystallization. Each compound was evaluated against four Gram-positive (Bacillus subtilis, Enterococcus faecalis, Staphylococcus aureus and Bacillus cereus) and five Gram-negative (Escherichia coli, Klebsiella pneumoniae, Pseudomonas aeruginosa, Acinetobacter baumannii and Klebsiella pneumoniae positive β -lactamase) bacteria strains. The NQF was the most active amino-naphthoquinone derivative with minimum...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Phytochemical Analysis, Multi-Element Composition and Biological Activities of Extracts and Lupenone from Albizia inundata (Mart.) Barneby & J.W.Grimes
In this study, antimicrobial activity of extracts and lupenone from A. inundata (Fabaceae, Mimosoideae), were tested. In addition, the multi-element composition of the leaves, bark and stems (heartwood) of A. inundata was evaluated using inductively coupled plasma optical emission spectrometry (ICP OES). Lupenone was isolated in the petroleum ether extract of leaves, for the first time. Biological assays were conducted to evaluate the antimicrobial (antibacterial, antifungal and antiparasitic) of extracts, their fractions and lupenone. The results showed antimicrobial and antileishmanial activity of these compounds, which ...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Synthesis, Characterization, Absorption and Fastness Properties of Novel Monoazo Dyes Derived from 1-Phenyl-3-amino-4-(2-thiazolilazo)pyrazol-5-one
Monosubstitute thiazolyl amines were diazotized in acetic acid, coupled to 1-phenyl-3-aminopyrazol-5-one (1a-1c) and acetylated to obtain the 2a-2c dyes. The dyes were characterized by elemental analysis and spectroscopic (Fourier transform infrared (FTIR), nuclear magnetic resonance (NMR), ultraviolet (UV)) methods. The effects on the visible absorption spectra of the substituents present, solvents, pH, concentration and temperature were investigated in detail. Tautomerism of the dyes were investigated by spectroscopic methods. Fastness properties of dyes were studied using the standard method for the assessment of color ...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Synthesis and Evaluation of Nematicidal Activity of Compounds Derived from Norbornadiene
This study describes the synthesis of 21 novel esters derived from norbornadiene and evaluation of their potential activity against Meloidogyne javanica. The esters 5-25 presented 50% mortality of the nematodes. The acid 3 and the ester 4 caused 96 and 93% mortality of the nematodes, respectively. The lethal concentration to kill 50% of the nematodes (LD50) were determined as being 11.8 µg mL-1 for the acid 3 and 99.4 µg mL-1 for the ester 4. According to the results obtained it is believed that polarity seems to be a key factor for the higher activity of compound 3 compared to structurally similar ester deriva...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Mechanistic Investigation of DBU-Based Ionic Liquids for Aza-Michael Reaction: Mass Spectrometry and DFT Studies of Catalyst Role
1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU)-based ionic liquids (ILs) has exhibited a high catalytic activity in the aza-Michael reactions compared to conventional catalysts and with imidazole-based ILs. In the present work DBU-based ILs showed high catalytic potential for aza-Michael addition of aromatic amines to 2-cyclohexen-1-one under solvent-free condition. Electrospray ionization-mass spectrometry (ESI-MS) and density functional theory studies have been carried out to provide an effective activation mode of DBU-based ILs in aza-Michael addition. Our results show that both the presence of the acid hydrogen in the IL and...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Zinc Hexacyanoferrate/Multi-Walled Carbon Nanotubes Films for Rechargeable Aqueous Batteries
Zinc hexacyanoferrate (ZnHCF) is a Prussian Blue analog and can be intercalated by both monovalent and divalent ions. ZnHCF/multi-walled carbon nanotube (MWCNT) film could be used as a cathode for zinc ions battery. Carbon nanotubes improved significantly the electrochemical performance of the electrode. It is described the preparation of ZnHCF/MWCNT films by the interfacial method with cyclohexane/water mixture as solvent. The crystal structure, morphology, and microstructure of the as-prepared products were characterized by X-ray diffraction, scanning electron microscopy, Mossba üer, Raman spectroscopy, and infrared...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

A Highly Selective Fluorescent Chemosensor for Al3+ Based on 2,2’:6’,2”-Terpyridine with a Salicylal Schiff Base
Two 2,2 ’ :6 ’ ,2 ” -terpyridine-based Schiff bases (TPySSB and TPySB) have been synthesized. The TPySSB shows remarkable selective ‘ off-on ’ fluorescence for Al3+ in combination with photoinduced electron transfer (PET) mechanism and C=N isomerization mechanism. Chemosensor TPySSB binds Al3+ in a 1:2 ratio with an association constant 6.8 × 105 (correlation coefficient (R2) = 0.98) and this 1:2 stoichiometric model is established on Job ’ s plot and 1H nuclear magnetic resonance (NMR). Comparing TPySSB and TPySB, it is of great importance the existence of oxygen atom of hydroxyl ...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

New Strategy for Streptavidin Detection Using AuNRs/PAAm Hydrogel Composites
Localized surface plasmon resonance (LSPR) is a collective oscillation of free electrons induced by the incident light in nanometric surfaces of conductive materials. Gold nanorods (AuNRs) have been studied for plasmonic devices due to their anisotropic properties. Herein, we report the construction of a specific biosensor using polyacrylamide (PAAm) as the gold nanorods support and test its efficiency with specific streptavidin interaction using biotinylated substrates. First, the hydrogels were synthesized by electropolymerization using cyclic voltammetry on ITO/glass substrates and swallowed with AuNRs. The AuNRs were c...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Drawing Electrochemical Sensors Using a 3D Printing Pen
This communication demonstrates that a 3D printing pen, commercially-available as a toy for kids, can be used to draw thermoplastic electrochemical sensors using conductive filaments over any desirable format and substrate. A polylactic acid filament containing graphene or carbon black was passed through the 3D pen that works as a handheld 3D printer (fused deposition modeling type). As proof-of-concepts, we select three designs, the first one analogous to a conventional carbon-paste electrode, the second one containing the three electrodes in a cylindrical tube and the third one similar to commercial screen-printed electr...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

Determination of Ethanol in Gel Hand Sanitizers Using Mid and Near Infrared Spectroscopy
Alcohol-based gel hand sanitizers became very popular during the COVID-19 (coronavirus disease 2019) pandemic. In Brazil, several irregular factories emerged requiring an efficient control by the police and regulatory agencies to guarantee product quality. This problem required a method to determine ethanol content, which led to the development of two methods employing mid and near infrared spectroscopy associated with chemometrics. Partial least squares (PLS) models were built and presented satisfactory results with mean absolute percentage error of prediction and root mean square error of prediction (RMSEP) of 1.12 and 0...
Source: Journal of the Brazilian Chemical Society - August 19, 2020 Category: Chemistry Source Type: research

A New Isoflavone and Other Constituents from Roots of Clitoria guianensis
A new isoflavone named pratensein-7-O- β -D-rutinoside [(-)-7-O- α -L-rhamnopyranosyl-(1 → 6)- β -D-glucopyranosyl-5,3 ’ -dihydroxy-4 ’ -methoxyisoflavone] and the known compounds biochanin A-7-O- β -D-rutinoside, 6-deoxyclitoriacetal 11-O- β -D-glucopyranoside, 6-deoxyclitoriacetal, (2S)-naringenin-6-C- β -D-glucopyranoside, (2R)-naringenin-6-C- β -D-glucopyranoside, tachioside, and koaburaside were isolated from the roots of Clitoria guianensis (Aubl.) Benth var. guianensis (Fabaceae), a subshrub found in the Brazilian Cerrado biome. The structures of the compounds wer...
Source: Journal of the Brazilian Chemical Society - July 27, 2020 Category: Chemistry Source Type: research

A New Energetic Complex: Synthesis, Structure, and Combustion Catalysis Performance
The potential of tetrazole-based ligands for forming energetic complexes applied in pyrotechnics and propellants is demonstrated with the use of 5,5 ’ -(1,3-phenylene)bis(1H-tetrazole) (H2BTB) to generate an energetic complex with high energy. A new energetic complex of PbII-tetrazolate, [Pb2(BTB)2(H2O)8] ·5H2O (1), was synthesized and structurally characterized by single crystal X-ray diffraction. Structural analysis reveals that the central PbII ions present two distinct coordination environments in the asymmetric unit, including distorted pentagonal bipyramid and distorted tetragonal pyramid geom etries, re...
Source: Journal of the Brazilian Chemical Society - July 27, 2020 Category: Chemistry Source Type: research

Imiquimod/β-Cyclodextrin Inclusion Complex: Experimental and Theoretical Studies
Imiquimod (IMQ), an immune response modifier, is used for topical treatment of basal cell carcinoma and actinic keratosis. The very poor aqueous solubility of imiquimod gives rise to difficulties in designing aqueous formulations with this drug. One approach that is widely used to enhance drug solubility is complexation with cyclodextrins. The formation of the inclusion complex between IMQ and β -cyclodextrin was investigated in solution and in solid state. IMQ aqueous solubility was improved in the presence of citric acid. The experimental results and molecular modeling indicated the formation of the inclusion comple...
Source: Journal of the Brazilian Chemical Society - July 27, 2020 Category: Chemistry Source Type: research

Expeditious Syntheses to Pharmochemicals 1,3-Dihydroxyacetone, 1,3-Dichloro-, 1,3-Dibromo- and 1,3-Diiodoacetone from Glycerol 1,3-Dichlorohydrin Using Homogenous and Heterogenous Medium
New efficient and reproductive routes to production of 1,3-dihydroxyacetone (1), 1,3-dichloroacetone (6), 1,3-dibromoacetone (7) and 1,3-diiodoacetone (8) from glycerol 1,3-dichlorohydrin (3) were developed. The synthesis of 1 was processed in three steps from glycerol 2 (1,3-selective chlorination of 2 to 3, oxidation of 3 to 6 and subsequent di-hydroxylation) in 51% overall yield. On the other hand, 7 and 8 were produced from3, via a trans-bromination and trans-iodination, respectively, followed by oxidation and hydroxylation steps, in 38-52% overall yield. It was used homogeneous media with different reagents (HCl/AcOH,...
Source: Journal of the Brazilian Chemical Society - July 27, 2020 Category: Chemistry Source Type: research

New Magnetic Fe Oxide-Carbon Based Acid Catalyst Prepared from Bio-Oil for Esterification Reactions
In this work, bio-oil (an organic matrix rich in oxygen functionalities) was used to efficiently dissolve and disperse Fe3+ which upon thermal treatment produced a carbon containing dispersed and encapsulated Fe oxide magnetic nanoparticles. These materials were prepared by dissolution of 8, 16 and 24 wt.% Fe3+ salt in bio-oil followed by treatment at 400, 450, 500 or 600 ºC in N2 atmosphere. X-ray diffraction (XRD), scanning (SEM) and transmission electron microscopies (TEM), elemental analysis, thermogravimetric-mass spectrometry (TG-MS), potentiometric titration, Raman and Mössbauer spectroscopies showed that ...
Source: Journal of the Brazilian Chemical Society - July 27, 2020 Category: Chemistry Source Type: research

New Insights into the Partitioning of Phenothiazine Dyes in Aqueous Two-Phase Systems
Aqueous two-phase systems (ATPSs) have proven to be efficient and environmentally safe methods for extracting chemical species. However, the driving forces behind the partition of solutes in these systems are still little understood. A complete thermodynamic partitioning of phenothiazine dyes was investigated in poly(ethylene oxide) (PEO) + salt + water ATPSs. Standard transfer parameters (Gibbs free energy change ( Δ trG º), enthalpy change ( Δ trH º) and entropy change (T Δ trS º)) were evaluated, and their dependence on the dye structure, electrolyte nature and tie line length (TLL). All...
Source: Journal of the Brazilian Chemical Society - July 27, 2020 Category: Chemistry Source Type: research