Logomarca do periódico: Química Nova

Open-access Química Nova

Publicación de: Sociedade Brasileira de Química
Área: Ciências Exatas E Da Terra
Versión impresa ISSN: 0100-4042
Versión on-line ISSN: 1678-7064
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Química Nova, Volumen: 48, Numero: 2, Publicado: 2025

Química Nova, Volumen: 48, Numero: 2, Publicado: 2025

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Documents
Article
PERFORMANCE OF AN ENVIRONMENTAL PROTECTION LINER AFTER LABORATORY UV EXPOSURE Lavoie, Fernando Luiz Kobelnik, Marcelo Valentin, Clever Aparecido Tirelli, Érica Fernanda da Silva Lopes, Maria de Lurdes Silva, Jefferson Lins da

Resumen en Inglés:

High-density polyethylene (HDPE) geomembranes are commonly used as an environmental protection liner due to their good chemical and mechanical resistances and low cost. Ultraviolet (UV) radiation is an essential issue in durability studies for pond applications. This study evaluated a 1.5-mm thick HDPE geomembrane exposed to ultraviolet fluorescent radiation for 8760 h in a laboratory and thermoanalytical and physical analyses were conducted towards the understanding of its performance after exposure. According to the results, although the geomembrane maintained the ductile behavior, it showed a 52.48% final decrease in stress crack resistance (SCR) compared to virgin SCR. Moreover, a considerable antioxidant depletion occurred after 8760 h exposure shown by the Std. OIT (standard oxidative-induction time) results, demonstrating a Std. OIT value decrease of 89.19% compared to the virgin Std. OIT. Such a behavior contributed to the susceptibility of thermal effects in the DSC (differential scanning calorimetry) curves and the losses observed in the SCR values, attesting the geomembrane’s oxidative degradation mechanism occurred and changed the polymer’s structure.
Article
Composition, antioxidant capacity and antimicrobial activity of volatile organic compounds of Protium ovatum Eng. from different regions in Brazilian Savannah Sousa, Wendel C. de Oliveira Filho, Josemar G. Pereira, Alana K. Silva, Samara S. da Kassab, Giulia Christofoli, Marcela Alves, Cassia C. F. Matos, Andreia P. Forim, Moacir Rossi Cazal, Cristiane de M.

Resumen en Inglés:

Protium ovatum Eng. Burseraceae is an endemic species in Brazil used in traditional medicine. This study investigated the chemical variation and the in vitro antioxidant and antimicrobial properties of dichloromethane soluble fraction of hydrolate (DSFH) from leaves of P. ovatum collected from five different vegetation physiognomies within the Cerrado Goiano. The region was characterized based on the DSFH chemical composition by gas chromatography coupled to mass spectrometry (GC-MS) analysis. Principal component analysis (PCA) and hierarchical cluster analysis (HCA) were performed to compare the different DSFHs from five Savannah regions in Brazil. The DSFHs from the Cerrado stricto sensu (CSS), Mata de Galeria (MG) and Cerradão (C) regions were grouped in the negative part of PC1, showing high similarity. Samples from the C and MG regions showed antioxidant activity of IC50 = 0.98 and 0.78 mg mL-1, respectively, and 0.250 mg mL-1 of butylated hydroxytoluene (positive control). DSFH from different regions exhibited antifungal activity against Candida albicans. The results show that the chemical composition and the biological activity of DSFHs can be affected according to the area of collection.
Article
QUALITATIVE ANALYSIS OF THE SHALLOW UNDERGROUND WATERS OF BENEVIDES, PARÁ, BASED ON MULTIVARIATE STATISTICAL METHODS Vasconcelos Junior, Neuton T. Araújo, Paulo P. Faial, Kelson C. F. Carneiro, Bruno S.

Resumen en Inglés:

Groundwater is considered an important source of water aid for human consumption. However, this water can be contaminated by impurities, such contamination spots that might reach the water tables. The aim of this study was to investigate the quality of shallow groundwater in Flores neighborhood, located in the municipality of Benevides, within Belém metropolitan region, State of Pará, Brazil. Recommendations described in Standard Methods for Examination of Water and Wastewater were followed at the time to determine physical-chemical parameters such as potential hydrogen (pH), electrical conductivity (EC), total dissolved solids (TDS), apparent color, turbidity, total hardness (TH), ions and trace elements. Multivariate statistical analysis has shown that most predictive water-quality parameters set for human consumption are associated with natural events involving weathering and leaching processes. Nevertheless, parameters of nitrate, phosphate, EC, TDS and pH are also influenced by anthropic conditions in the surroundings, mainly phosphate and nitrate ions. Therefore, it can be concluded that shallow groundwaters in Flores neighborhood are unsuitable for human consumption, making it necessary for municipal public authorities to take action to solve the problem of water shortage in the borough, thus preventing the population from use those shallow groundwaters, as their consumption can bring health problems.
Article
EXPIRED AMOXICILLIN AND PENICILLIN V POTASSIUM TABLETS AS THE GREEN CORROSION INHIBITOR FOR LOWCARBON STEEL IN ACETIC ACID SOLUTION CONTAINING CHLORIDE IONS Liang, Yongshun Lei, Chaojie Xu, Lang Li, Ya Yang, Ting Guo, Junming Xiang, Mingwu Bai, Wei

Resumen en Inglés:

The recycle and utilization of expired drugs is a challenge for many countries at present. The employment of expired drugs as green corrosion inhibitors is expected to address both drug recycling and corrosion prevention issues, with significant economic and environmental value. Herein, the individually and combination corrosion inhibition performance of expired amoxicillin (AMC) and penicillin V potassium tablets (PVP) for lowcarbon steel in 20% acetic acid solution containing 600 mg L-1 chloride ion are evaluated by electrochemistry and weight loss method. Both the AMC and PVP present the mixed-type corrosion inhibitors mainly affect the cathode process when used individually. The optimum inhibition efficiency is 61.22% (AMC) and 79.21% (PVP), which all appear in 5.0 × 10-3 mol L-1. The AMC and PVP are adsorbed on the steel surface by mixed physisorption and chemisorption, which are consistent with the Langmuir adsorption isotherm. The corrosion inhibition rate drops sharply when AMC and PVP are combined use with a close mole ratio. But a small amount of PVP significantly enhance the corrosion inhibition effect of AMC, the corrosion inhibition rate from 61.22 to 79.72%. The corrosion inhibition rate of AMC and PVP combination inhibitor decreased with the increase of temperature.
Article
ADSORPTION PROCESS OF PESTICIDE ON SWCNT FUNCTIONALIZED AND CROSSLINKED WITH CHITOSAN USING PM3 SEMI-EMPIRICAL METHOD AND MONTE CARLO SIMULATION Jesús-González, Alfredo de Rangel-Vázquez, Norma Aurea

Resumen en Inglés:

In this work, using the PM3 semi-empirical method, the oxidation of the single-walled carbon nanotube (SWCNT) was studied by sulfuric and nitric acid for the incorporation of carbonyl (C=O), phenol (OH) and carboxylic (COOH) groups in the C=C bonds present on the surface of the nanotube. Subsequently, the crosslinking of the oxidized SWCNT (SWCNTox) and chitosan (Q) was observed through hydrogen bonds of the C=O and OH bonds with 2.34 Å, the process was endothermic and soluble in polar solvents due to the presence of OH and NH groups in the structure of SWCNTox/Q. The Monte Carlo modeling allowed to study the adsorption of pesticides in the SWCNTox/Q at different temperatures, where the QSAR (quantitative structure activity relationship) properties allowed predicting the behavior of the pesticides, that is, the degree of hydrophobicity (log P) and accessible surface area (ASA) were important parameters in the evaluation of SWCNTox/Q as an adsorbent and surface interacting with pesticides respectively. Finally, the adsorption was a physisorption process due to the electronegativity of the CO, OH, NH2, NH and C=O bonds.
Article
[RETRACTION] SYNTHESIS AND CHARACTERIZATION OF SUBSTITUTED GROUP CONTROLLED PYRENE DERIVATIVES WITH RADICAL CATIONS Li, Shunjie Chen, Jian

Resumen en Inglés:

Two novel alkyl thiophene-modified pyrene derivatives (1)-(2) were created and synthesized using palladium-catalyzed Stille coupling processes and Friedel-Crafts reaction of pyrene. The polycyclic aromatic groups of the thiophene-modified pyrene were oxidized with Ag[Al(OC(CF3)3)4] to provide the insensitive radical cations 1•+-2•+ based on the alkyl thiophene-modified pyrene derivatives. Nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), UV-Vis spectroscopy, and density functional theory (DFT) calculations, were used to investigate their structures and properties. The pyrene moieties were the primary location of the electron spin distribution, with a little overflow onto the outer thiophene moieties. Due to the different substituent groups, free radicals 1•+ 2•+ exhibit some different properties. Compound 1•+ is the most extensive thiophene-modified pyrene radical cation that has been reported. These species are anticipated to have wide-ranging potential in the areas of optoelectronic materials and semiconductors.
Article
Fe-TiO2 WITH LOW QUANTITY OF IRON EXTRACTED FROM (ILMENITE) MINING WASTE TO THE PHOTOCATALYTIC DEGRADATION OF CYANIDE IN WATER Henao-Hoyos, Yuli Marcela Márquez-Godoy, Marco Antonio Carriazo, José G.

Resumen en Inglés:

Nanoparticles of TiO2 doped with low amount of Fe were synthesized from natural ilmenite obtained from alluvial gold mine wastes. The obtained TiO2 were characterized using X-ray diffraction (XRD), X-ray fluorescence (XRF), Fourier-transform infrared spectroscopy (FTIR), UV-Vis diffuse reflectance, thermogravimetric analysis/differential scanning calorimetry (TGA/DSC), N2 adsorption-desorption isotherms, transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS). The results confirm the formation of mesoporous TiO2 nanoparticles in anatase phase with 0.05 wt.% of iron possibly replacing some titanium places. All the characterizations were performed to the synthesized solid and the reference materials (TiO2 anatase and Degussa P25). The photocatalytic activity of both the synthesized solid and references were evaluated in the photo-oxidation of cyanide in aqueous medium under UV illumination. An experimental design type Box-Behnken was performed choosing three different parameters: the initial concentration of cyanide (50, 150 and 250 ppm) the catalyst load (0.1, 0.5 and 1.0 g L-1) and the oxygen source. The percentage of cyanide conversion was chosen as response in the design obtaining as optimal conditions [CN-]0 = 50 ppm, catalyst load = 0.6 g L-1 and air bubbling. Under these conditions it was reached 32, 32 and 89% of cyanide conversion for Fe-TiO2 synthesized, TiO2 anatase and Degussa P25, respectively.
Article
PASSIVE-SAMPLER EMPLOYED FOR ANTIFOULING BOOSTER BIOCIDES ANALYSES IN SEAWATER Freitas, Marta S. D. Batista, Rodrigo M. Costa, Andressa R. C. Amarante Junior, Ozelito P. de Franco, Teresa C. R. S. Fillmann, Gilberto Brito, Natilene M.

Resumen en Inglés:

The antifouling booster biocides are frequently studied for toxic effects on the aquatic ecosystems. The present investigation proposes passive silicone rubber samplers as a collection method for biocides, once these methods can concentrate substances in aqueous matrices at very low levels. Through the passive sampler-water partition coefficient (Ksw) and the analyte chemical nature, we can optimize their extraction from the membrane to apply in the sample medium. We used the co-solvent method to determine the Ksw of three third-generation antifouling biocides, chlorothalonil, dichlofluanid, and dichlorooctylisothiazolinone (DCOIT), with log Ksw = 2.24, 4.01, and 2.38, respectively. Improving extraction also led to a recovery range higher than 70%, determinations were carried out by gas chromatography with an electron capture detector. Biocides concentration in seawater samples from Itaqui port (São Marcos Bay, northern Brazil) ranged from 0.058 to 0.72 µg L-1 for chlorothalonil, 0.001 to 0.008 µg L-1 for dichlofluanid, and 0.018 to 0.64 µg L-1 for DCOIT.
Article
PRETREATMENT STRATEGIES FOR OPTIMIZING THE LIGNOCELLULOSIC FRACTIONATION OF PINEAPPLE PEEL RESIDUAL BIOMASS FOR ENERGY PURPOSES Lima, Lara Beatriz Pereira de Carmo, Shirlene Kelly Santos Silva Neto, José Mariano da Melo, Stefani da Silva de Silva, Flávio Luiz Honorato da

Resumen en Inglés:

Seeking a viable alternative to fossil fuels as the primary energy source, bioethanol has emerged as a promising second-generation fuel derived from lignocellulosic biomass. With Brazil ranking pineapple as the third most produced fruit in temporary crops, this study aims to assess the impact of chemical pretreatment techniques, specifically organosolv and diluted acid, on the residual biomass of Pérola pineapple peel to enhance bioethanol production. Employing an experimental design that incorporates temperature, reaction time, and varying concentrations of organic solvent, the study examines their effects on the susceptibility of the substrate to saccharification for future bioethanol generation. Factors such as alphacellulose, hemicellulose, and lignin were evaluated in triplicate and subjected to statistical analysis using the Tukey test with a confidence level of 95%. Upon application of the pretreatment methods, it was observed that the organosolv solvent approach (utilizing water and ethanol) with sulfuric acid exhibited superior sugar conversion, yielding the highest concentration of xylose at 9.13 g L-1. Additionally, the pretreated biomass contained 1.38 g L 1 of cellobiose, 3.11 g L-1 of arabinose, and 3.76 g L-1 of glucose. This technique demonstrates promising potential for obtaining fermentable sugars crucial for bioethanol production.
Article
IDENTIFICATION OF QUINOLONE-TRAIZOLE HYBRIDS AS POTENTIAL INHIBITORS USING IN SILICO APPROACH Ejaz, Syeda Abida Alsfouk, Aisha A. Shamim, Tahira Sumreen, Laila Mahmood, Hafiz Kashif Li, Chen

Resumen en Inglés:

Alzheimer’s disease (AD) is a most common form of dementia and results in memory loss, disorientation, impaired thinking and changes in personality as well as mood. The dementia cases mostly turn into the Alzheimer’s disease (AD). Another disease, the Parkinson’s disease (PD), mainly affects dopaminergic neurons in substantia nigra. A series of previously synthesized quinolone-triazole hybrids were investigated and evaluated for their anti-acetyl cholinesterase and against monoamine oxidase reactive properties through in silico characterization. The ground state electronic properties were determined by electron density of the compounds through DFTs (density functional theory) calculation. The geometries of all compounds were optimized using Becke-3-parameter-Lee-Yang-Parr (B3LYP) method and 6-311g basis set. Docking studies were conducted using the AutoDock and Molecular Operating Environment (MOE) software and the results of the potent derivatives found to be encouraging. The data confirmed that all the compounds have drug-like properties and was further confirmed by ADMET (absorption, distribution, metabolism, excretion and toxicity) properties.
Article
NON-MODIFIED PT ELECTRODES ENABLING ACCURATE VOLTAMMETRIC QUANTIFICATION OF AMMONIA IN WATER SAMPLES Messias, Vitoria B. Takeuchi, Regina M. Santos, André L.

Resumen en Inglés:

Even though ammonia is a natural component of aquatic environments, elevated concentrations indicate pollution and environmental degradation. Consequently, efficient analytical methods for monitoring ammonia levels are crucial for preserving water quality. Voltammetry offers a sustainable approach for NH3 quantification, combining good analytical performance with low sample and reagent consumption, minimizing waste generation. However, despite these advantages, the voltammetric determination of ammonia remains relatively unexplored. Therefore, this study investigated the electrochemical behavior of NH3 in alkaline solutions using a non-modified Pt electrode and evaluated the performance of differential pulse voltammetry (DPV) and square wave voltammetry (SWV) for NH3 determination. DPV provided superior performance, with limits of detection and quantification of 0.79 µmol L-1 (0.011 ppmN) and 2.6 µmol L-1 (0.036 ppmN), respectively, which comply with the maximum allowable ammonia concentration in natural waters according to Brazilian and European regulations. The voltammetric method successfully quantified ammonia in tap and river water samples, providing results concordant with the established Berthelot spectrophotometric method, at a 95% confidence level. Additionally, it is simple and fully accessible to non-electrochemist since no sophisticated procedures for electrode modification are needed. Finally, the high analytical performance of the proposed method makes it valuable for pollution monitoring in aquatic environments.
Article
EFAVIRENZ MICROCRYSTALS FOR DISSOLUTION ENHANCEMENT - FLUID-BED GRANULATION, SCALE-UP, TABLETING AND PHARMACOKINETICS Prado, Livia Deris Castro, Isabella Costa Ramos de Gonçalves, Karen Medeiros Argenta, Thamyrys Barreto Tasso, Leandro Rocha, Helvécio Vinícius Antunes

Resumen en Inglés:

Efavirenz, an antiretroviral drug, is a class 2 according to the biopharmaceutics classification system. Many dissolution enhancement systems have been tried and our group had success using wet milling to decrease particle size and granules were obtained by spray and freeze drying. In this paper we present data related to the upgrade in the process, raising the solids concentration in the suspension from 10 to 50% (m/v) and changing the drying step for a fluid bed granulation. After that, tablets were obtained. Granules and tablets were fully evaluated and a pharmacokinetic study was also performed with the granules. By powder X-ray diffraction (PXRD) and Fourier transform infrared spectroscopy (FTIR) it was possible to prove that there was no phase transition in the sample after milling and drying. Dissolution efficiency of 4 from 5 granules was higher than 90%, considering 83% for the raw material. Tablets were technically approved but the dissolution was impacted and just 2 out of 11 showed results > 80%. A high enhancement in the bioavailability was also observed, around 172%. So, it is possible to conclude that efavirenz microcrystals with enhanced dissolution and bioavailability can be formulated into tablets and are a viable system to develop a new drug product.
Article
SCREENING OF Schinus terebinthifolia RADDI FRUIT BY ACCESS OF ITS FUNCTIONAL PROPERTIES, ANTIOXIDANT AND ANTIMICROBIAL CAPACITY AND METAL CONTENT Sauthier, Maria C. da S. Santos, Walter N. L. dos Caldas, Jamile da C. Silva, Isaac M. de J. Souza Júnior, José J. C. L. de Neta, Lourdes C. de Souza Ribeiro, Luiz A. F.

Resumen en Inglés:

Fruits of Schinus terebinthifolia Raddi were investigated. A fast and efficient method for the simultaneous determination of 11 polyphenolic substances by high performance liquid chromatography-diode array detector (HPLC-DAD) was applied. Limits of quantification ranged between 0.78 and 3.14 mg L-1. High concentrations of kaempferol were found. An exploratory evaluation was performed using principal component analysis (PCA) for fruit origin differentiation. Total phenolic content (TPC) ranged from 274 to 517 mg GAE 100 g-1; total flavonoid content (TFC) ranged from 101 to 283 mg QE 100 g-1. In vitro analyses showed that antioxidant capacity with 2,2-diphenyl-1-picrylhydrazyl (DPPH) ranged from 1.7 to 7 µM DPPH 100 g-1. The bacteriostatic and bactericidal effect were also evaluated against: Bacillus subtilis, B. cereus, Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, Salmonella choleraesuis, Candida albicans and C. glabrata, using broth microdilution assay. It can be inferred that S. terebinthifolia Raddi fruit has the potential to act as an ally in the search for new alternatives in the action against pathogens, and it can be used as a potential natural antioxidant and antimicrobial agent. Metals (Cu, Fe, Mg, Mn and Zn) were also determined by flame atomic absorption spectrometry (FAAS), with emphasis on high concentrations of Mg, Zn and Fe.
Article
PHYTOCHEMICAL PROFILE, ANTIOXIDANT AND CYTOTOXIC ACTIVITIES OF LEAF EXTRACT OF Dipteryx lacunifera DUCKE Araujo, Krislany A. L. Guedes Sousa, Herbert G. Gomes, João P. da Silva Sousa, Renato Pinto de Ferreira, Éverton L. de França Pupo, Monica T. Costa, Pedro M. da Silva Pessoa, Claudia Rai, Mahendra Chaves, Mariana H. Vieira Junior, Gerardo Magela

Resumen en Inglés:

The Dipteryx genus, a member of the Fabaceae family with approximately 14 species, is found in Brazil’s Amazon Rainforest, Northeast and Central regions, and Central America. Plants of this genus are used in popular medicine and contain coumarins, flavonoids, terpenoids, and fatty acids. Dipteryx lacunifera Ducke, known as “garampara” or “fava de morcego”, occurs in Brazil’s central-north region and has economic and energy value, along with antioxidant properties. For this study, ethyl acetate and ethylic ether soluble fraction of ethanol extract were subjected to chromatographic analysis leading to the isolation of two flavonoids, vitexin (1) and isoquercetin (6). In addition, analysis by electrospray ionization-ion trap mass spectrometry (ESI(-)-ITMS) and ultra-performance liquid chromatography coupled with electrospray ionization quadrupole-time-of-flight mass spectrometry (UPLC-ESI-QTOF-MS/MS) annotated twenty-one compounds (1-21), with seventeen of these being reported for the first time in D. lacunifera. Molecular network (GNPS) analysis grouped compounds (7-21) into flavonoids-O-glucoside, flavononol-O-glucoside, flavone-C-glucoside, proanthocyanidin, flavonol, and flavonoid-O-methoxylated classes. The FEtOAc fraction demonstrated potential antioxidant activity (half maximal effective concentration (EC50) 39.50 ± 6.51 mg mL−1), suggesting it as a promising source of antioxidants. However, neither fraction exhibited inhibition of tumor cell lines tested. These findings enhance our understanding of the chemical and biological potential of the D. lacunifera species.
Artigo
COMPUTAÇÃO QUÂNTICA EM QUÍMICA Porto, Caio M. Fonseca, Matheus S. Morais, Guilherme de S. T. Villas-Boas, Celso J. Nome, Rene A. Morgon, Nelson H.

Resumen en Portugués:

QUANTUM COMPUTING IN CHEMISTRY. Quantum computing offers transformative potential for quantum chemistry, enabling the exploration of complex molecular simulations with unprecedented accuracy. By leveraging qubits and powerful quantum algorithms like the variational quantum eigensolver (VQE) and quantum phase estimation (QPE), quantum computing provides a novel approach to unraveling the intricacies of electronic structures and properties of molecules. While challenges persist in qubit stability and error mitigation, continuous innovation is fostered by collaborative efforts between the quantum computing and chemistry communities. These collaborations pave the way for groundbreaking advancements in drug discovery and materials science. This research employed quantum computing simulators to investigate the potential energy surface (PES) of the H2 molecule at the CCSD/STO-3G level of theory. These simulators, leveraging qubits and sophisticated algorithms, facilitated the acquisition of detailed information regarding the electronic structure, bonding mechanisms, and spectroscopic properties of the diatomic molecules.
Artigo
DETERMINAÇÃO DE ÁCIDO SALICÍLICO EM LEITE UTILIZANDO SPOT TEST EM PAPEL E PROCESSAMENTO DE IMAGENS DIGITAIS Conrado, Josiele Aparecida Magalhães Petruci, João Flávio da Silveira

Resumen en Portugués:

Milk is a worldwide consumed product, and therefore, quality control is essential. The addition of salicylic acid (SA) represents a common type of adulteration, used to reduce the growth of microorganisms and extend shelf life. However, excessive ingestion of SA can cause gastrointestinal issues and even lead to death. This study describes the development of a simple analytical method for the determination of salicylic acid in milk based on the colorimetric reaction between the analyte and FeIII ions. The quantification was performed by digital image treatment. Different linear ranges were obtained for each type of milk analyzed: 100 to 1500 mg L-1 for raw milk, 300 to 2000 mg L-1 for skimmed milk, 500 to 2000 mg L-1 for powdered milk, 100 to 2000 mg L-1 for whole milk, and 100 to 1500 mg L-1 for lactose-free milk. The accuracy of the method was obtained by comparison with a reference method, and the recovery percentage provided values between 71 and 120%. An RSD (relative standard deviation) of 0.7% was obtained. The parameters evaluation resulted in a simple and miniaturized analytical method without a sample preparation step for the determination of SA in milk, serving as a tool for identifying adulteration practices.
Article
Evaluation of thermal and mechanical properties of ZnSO4-B2O3-P2O5-Ho2O3 glass-ceramics Alqarni, Areej S. Bulus, Ibrahim

Resumen en Inglés:

In this study, a novel glass-ceramic (GC) obtained from ZnSO4-B2O3-P2O5-Ho2O3 composition, coded as H0.0, H0.5 and H0.8, was synthesized via molten-solidified approach. The effect of varying content of Ho2O3 from 0.5 to 0.8 mol% on thermal and mechanical properties of the prepared GC were experimentally and theoretically scrutinized. The attained results showed that inclusion of Ho2O3 content amplified crystallite size from 42.3 to 50.5 mm. Besides, the values of elastic moduli (Youngs’s, bulk, shear and longitudinal) computed via Makishima-Mackenzie’s (MM) model were slightly augmented. Finally, the decent value of thermal stability (> 150 °C) and high fracture toughness of > 20000 MPa mm1/2 achieved for the newly fabricated GC may be applicable in protective covers of portable electronics.
Article
EXPLORING INTERNAL STANDARDS AND MATRIX MATCHING FOR LANTHANIDES DETERMINATION IN TEA BY LA-ICP-MS Rubin, Ana Caroline Vedovato Neves, Vinicius Machado Viana, Ana Barbosa Riquieri, Taynara Bonfim Pozebon, Dirce Dressler, Valderi Luiz

Resumen en Inglés:

Lanthanides (Lns) have been increasingly used in different fields, raising some concerns due to potential adverse effects to human life. In this work, it is proposed a laser ablation-inductively coupled plasma mass spectrometry (LA-ICP-MS) method for Lns determination in tea. Cellulose powder, leave powder and filter paper were evaluated as matrix matched standards and 13C, 103Rh, 115In, 197Au and 205Tl as internal standards (IS). Operating conditions of the LA-ICP-MS system, sample preparation procedures, and spiking samples with IS and standards were optimized. Better conditions of IS mixed with powdered standards or samples was achieved when the powder particles size was lower than 50 μm and 2 mL of IS or standard solutions were added to 500 mg of sample. Best results were obtained using Au as IS and filter paper. The method was applied to Lns determination in mint tea, where Ce, La and Nd concentrations were 580 ± 50, 282 ± 15 and 340 ± 60 ng g–1, respectively. The concentrations of the other Lns were below their limit of quantification (LOQ). The Lns concentrations determined by LA-ICP-MS were in good agreement (95% confidence level, t-test) with those found using ultrasonic nebulization-ICP-MS with a precision better than 20%.
Article
CHEMOTYPE VERBOCCIDENTAFURAN IN Baccharis punctulata (Asteraceae): FURANIC SESQUITERPENES CORRELATION AND MOLECULAR DOCKING INTO THE BENZODIAZEPINE RECEPTOR Ascari, Jociani Oliveira, Murilo S. de Rüdiger, André L. Elisabetsky, Elaine Nunes, Domingos S. Iulek, Jorge Scharf, Dilamara R. Heiden, Gustavo

Resumen en Inglés:

The compound verboccidentafuran (1) was identified from the essential oil of the leaves of Baccharis punctulata DC. (Asteraceae) specimens for the first time in Brazil. The variation of this compound found in male and female specimens may be associated to the existence of more than one type of chemotype, influenced by geographic variation, climatic conditions, stage of the vegetative cycle, genetic and ecological factors. The furanocadinan-type sesquiterpenes verboccidentafuran (1) and curzerene (2) have molecular descriptors with high similarities. Compound 2, found in Eugenia uniflora L. (Myrtaceae) and species of the genus Smyrnium L. (Apiaceae), is active to control seizures induced by pentylenetetrazole, what suggests a possible binding to the benzodiazepine-site of the GABAA (gamma-aminobutyric acid type A) receptor. Considering the occurrence and availability of 1 in the species B. punctulata and its structural similarity to compound 2, docking calculations were performed for the interaction of both compounds with the human a1-ß2-y2 GABAA receptor. The results suggest that both compounds 1 and 2 must have affinity for the cavity at a1-y2 interface and support the development of pharmacological research on the compound verboccidentafuran 1 as a drug candidate for modulating the GABA/benzodiazepine complex in the central nervous system.
Article
TERPENES OF Melipona quadrifasciata GEOPROPOLIS Freitas, Marta S. D. Sousa, Matheus H. O. de Piccinini, Alexandre Costa, Luiz Antonio Mendonça Alves da Moura, Neusa F. de

Resumen en Inglés:

Melipona quadrifasciata is a stingless bee native to Brazil, known for producing a geopropolis with complex composition and diverse biological activity. The study aimed to identify the terpenes present in geopropolis collected from Melipona quadrifasciata colonies located in the state of Rio Grande do Sul, Brazil, to establish a geographic profile that enhances the understanding of the phytochemical composition of geopropolis from southern Brazil. The volatile fraction was analyzed by headspace-gas chromatography/mass spectrometry (HS-GC/MS) and identified fifty-six (56) mono- and sesquiterpenes, with particularly high concentrations of α- and β-pinene. These two compounds were present in all geopropolis samples at concentrations exceeding 50% and were identified as geographical markers of M. quadrifasciata geopropolis from the state of Rio Grande do Sul. Additionally, gas chromatography-mass spectrometry (GC-MS) analysis of the hexane fraction obtained via cold extraction under ultrasound revealed the presence of abietane diterpenes and pentacyclic triterpenes, particularly amyrins, with α-amyrin presented in all geopropolis samples.
Technical Note
DEVICE FOR CALIBRATING ELECTROCHEMICAL DISSOLVED OXYGEN SENSORS Sousa, Marcus L. Duran, Isabela A. Teixeira, Giovana V. Formiga, André L. B.

Resumen en Inglés:

Sensor calibration for dissolved gas is a critical and necessary step to ensure consistent sensor response over time and under different conditions. In this work, we describe a 3D printed device that facilitates the calibration of gas sensors. The device effectively maintained gas concentration in the solution for at least 2 h. Analytical curves were constructed in the pH range of 2 to 12, yielding determination coefficients surpassing 0.98. The chosen method proved suitable for the calibration of the sensors. Furthermore, using accurate and reliable reference sensors contributed to obtaining precise and trustworthy measurements.
Educação
IMPLICAÇÕES FORMATIVAS PARA A ATUAÇÃO DE PROFESSORES DE QUÍMICA DA EDUCAÇÃO BÁSICA EM RELAÇÃO À TEMÁTICA RADIOATIVIDADE Nunes, Luclécia D. Mesquita, Nyuara A. S.

Resumen en Portugués:

The training of Chemistry teachers in Brazil has been researched for a few decades and studies point out to training gaps that reverberate in teaching, especially in basic education. One of the contents covered in this step and which is part of the high school curriculum is radioactivity, which is related, among other things, to radiological and radioactive accidents that occur around the world. Thus, this research sought to investigate how the training provided to Chemistry undergraduates in the state of Goiás is in relation to the subject of radioactivity, since in 1987 a radiological accident occurred in Goiânia with a Cesium 137 source. This is a qualitative research, data were collected via questionnaire and the analytical technique used was discursive textual analysis (ATD). The results showed that due importance was not given to the radiological accident, since there is evidence of training gaps in relation to the topic of radioactivity in Chemistry degree courses in the state of Goiás, where the accident occurred, and the contents on radioactivity are either not addressed, or the approach is superficial. This fact directly impacts the teacher’s performance in basic education, when working on this content with their students.
Educação
UMA PROPOSTA DIDÁTICO-PEDAGÓGICA UTILIZANDO UM SOFTWARE LIVRE PARA INTERPRETAR A PCA Silva, Rebeca Fernanda de Souza e Deimling, Natália Neves Macedo Valderrama, Patrícia

Resumen en Portugués:

Chemometrics is gaining more and more space in universities and industry. To contribute to the development and expansion of principal component analysis (PCA) teaching proposals, this work evaluated the answers of the students to a questionnaire and presented a didactic-pedagogical proposal that can contribute to solving the principal doubts achieved by students in the PCA interpretation. Based on data collected in a semi-open questionnaire, the proposal was developed based on methodological principles of historical-critical pedagogy, containing the objectives, the problems surrounding the topic, and the cultural instruments necessary for understanding and interpreting PCA in the discipline of chemometrics by using new resources and instruments, especially free software, Chemostat. This proposal covers topics related to the concept of chemometrics and PCA, the explanation of the data set, pre-processing, use of Chemostat software, and analysis of principal components. It is hoped that this proposal can promote a better understanding concerning PCA on the part of students, as well as effective incorporation of the phenomena that involve this tool and its applications, and interpretation. Likewise, it is expected that this didactic-pedagogical proposal can support new teaching practices in chemometrics subjects in higher education.
Educação
A ESTRUTURA INTERNA DO CAMPO DA QUÍMICA NO BRASIL Casellato, Fernando Massi, Luciana Nascimento, Matheus Monteiro

Resumen en Portugués:

AN INTERNAL STRUCTURE OF THE CHEMISTRY FIELD IN BRAZIL. This article investigates the configuration of the internal structure of the field of chemistry in Brazil, with an emphasis on the positions occupied by dominant and dominated agents. Utilizing the theoretical framework by Pierre Bourdieu, specifically his approach to fields of power and capital, the study proposes a detailed analysis of the distribution of specific capital among Brazilian chemists. The research was divided into two main methodological stages: firstly, configuring the field through the localization of agents in the academic space based on their volume of specific capital; secondly, an analysis focused on the agents occupying the extreme positions in this space, identified as dominants and dominated. This type of analysis contributes to understanding the field, its values and how its power structure is distributed. This information helps agents to understand and move within this configuration with a view to its conservation or subversion.
Educação
MICROSCÓPIO USB DE BAIXO CUSTO NO LABORATÓRIO DIDÁTICO DE ELETROQUÍMICA: DOIS EXPERIMENTOS CLÁSSICOS SOB UM NOVO (MICRO) OLHAR Jesus, Aline Samara Lima de Rios, Emerson Costa Kasseboehmer, Ana Cláudia Antunes, Ettore Paredes

Resumen en Portugués:

This research addresses the importance of introducing students to the scientist’s methods of thinking and acting in science teaching. We highlight two sets of science skills related to collecting and analyzing data, and communicating scientific ideas. The innovation is the use of a low cost digital microscope with a USB (universal serial bus) interface to monitor the experimental activities of steel corrosion and water electrolysis in the context of teaching electrochemistry in a physical chemistry graduation course. Thirty-three students from the chemical engineering course at a university in Northern Brazil participated in this research, who were studying the discipline, arranged in groups. The results show that the students performed well in the scientific skills assessed during the steel corrosion experiment due to the apparatus. However, in the water electrolysis experiment, there were more difficulties, especially in communicating scientific ideas. Participants reported that using the microscope helped them understand chemical phenomena and increased curiosity and learning. It highlights the importance of the pedagogical approach based on experimental activities, which are similar to the practices of science, allowing students to be active agents in the construction of knowledge and the use of the low cost digital microscope as an innovative tool in teaching electrochemistry.
Education
LABORATORY ELECTROCHEMISTRY “MYSTERY BOX”: FROM PRE-SERVICE TEACHERS’ OBSERVATIONS TO INFERENCES THROUGH PREDICT-OBSERVE-EXPLAIN STRATEGY Morais, Carla André, Cidália Alves, Joana Girotto Jr., Gildo

Resumen en Inglés:

Given the challenges associated with understanding electrochemistry content by engaging in prediction, observation, and explanation, laboratory activities can foster active participation and critical thinking, enabling individuals to proactively confront and revise their understanding. Since pre-service teachers should gain firsthand experience with predict-observe-based on a predict-observe-explain strategy, we propose a laboratory activity presented as a “mystery box” related to concentration cells coupled with an Arduino-based electronic data measurement system to identify how pre-service chemistry teachers move from observations to inferences in a qualitative research. Data was collected by written records and oral explanations during the practical interactions. Results suggest that the proposed laboratory activity allows pre-service chemistry teachers to access data and correct inferences related to electrochemistry content, promoting critical thinking. Data also showed a connection between the macroscopic and symbolic domains, and pre-service teachers recognized concepts associated with the activity, such as solution conductivity and the potential difference in chemical reactions, interpreting the system with prior knowledge, like electron flow direction and concentration cell components. However, additional strategies are needed for detailed and consistent observation and inference recording, enhancing the potential of such activities in favoring electrochemistry education in high schools.
Assuntos Gerais
A EQUAÇÃO DE NERNST: ORIGENS E CONTEXTO TERMODINÂMICO Silva, Douglas C. Borges, Emilio

Resumen en Portugués:

In the present article, the scientific journey that led to the development of the Nernst equation, a cornerstone in modern electrochemistry, is discussed. The paper not only explores historical achievements but also traces the evolution of scientific ideas and highlights the key figures who laid the conceptual and experimental groundwork for the seminal contributions of Nernst to the understanding of electrochemical systems. In this exploration, particular attention is paid to the examination of the first three articles published by Nernst between 1888 and 1889. These essential works marked the inception of the engagement of Nernst with the Leipzig Physical Chemistry circle, comprising the distinguished quartet: van’t Hoff, Arrhenius, Ostwald, and Nernst himself. Furthermore, the present study examines the intricate relationship between the Nernst equation and the four basic laws of Thermodynamics, all in an approach accessible to undergraduate students. A concise review elucidates the interpretation and significance of these foundational thermodynamic principles and explain how they hold the formulation of the Nernst equation.
Assuntos Gerais
PROCESSO DE INOVAÇÃO PARA TECNOLOGIAS QUÍMICAS NASCIDAS EM UNIVERSIDADES: AÇÕES DO LABORATÓRIO ESCALAB-UFMG Alves, Thamires Luciana Braz Teixeira, Ana Paula de Carvalho Oliveira, Breno Germano de Freitas Barbosa, Luísa Carolina Andrade Oliveira, Maria Paula Duarte de Lago, Rochel Montero

Resumen en Inglés:

In this work, the innovation process to take chemical technologies born in universities to the market is described. The discussion is structured on the stages: research/science, patenting, opportunity evaluation, scale-up and proof of concept that lead to two possible outputs: technology transfer or startup creation. The work also describes the activities of Escalab, a UFMG technology lab, in the innovation process: technological mapping/R&D for the industry, technology scale up, technology acceleration, open innovation programs with industry and the program “go-to-market” for the insertion of chemical startups in market. It is expected that this experience should motivate academic chemistry researchers to push their technologies to the market.
Assuntos Gerais
HUMPHRY DAVY NAS PÁGINAS DE PERIÓDICOS BRASILEIROS DO INÍCIO DO SÉCULO XIX Barbosa, Luiz C. A. Gomes, Pedro G. M. Figueiras, Carlos A. L.

Resumen en Portugués:

HUMPHRY DAVY ON THE PAGES OF BRAZILIAN EARLY - NINETEENTH CENTURY PUBLICATIONS. Humphry Davy (1778-1829) occupies a singular place in the history of science. His career flourished after the great systematizations carried out at the final decades of the eighteenth century and the early years of the following century. His many discoveries, both of a fundamental as well as of an applied nature, opened numerous pathways in chemistry. This paper aims to show how his research was followed attentively by many in Brazil, at a time when the country was just beginning to establish its very first institutions of higher education and scientific research. It is interesting to see how those new discoveries were avidly followed from a distance and the repercussions they were enjoying at such an early stage in Brazil as an autonomous state.
Retraction
RETRACTION: SYNTHESIS AND CHARACTERIZATION OF SUBSTITUTED GROUP CONTROLLED PYRENE DERIVATIVES WITH RADICAL CATIONS
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Sociedade Brasileira de Química Instituto de Química, Universidade Estadual de Campinas (Unicamp), CP6154, 13083-0970 - Campinas - SP - Brazil
E-mail: quimicanova@sbq.org.br
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