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EDIÇÃO ATUAL vol. 48, No. 2, 2025



Artigo de Capa
Quim. Nova 2025, 48(2), e-20250072, 1-8

Computação quântica em química

Caio M. PortoI; Matheus S. FonsecaII; Guilherme de S. T. MoraisI; Celso J. Villas-BoasII; Rene A. NomeI; Nelson H. MorgonI,*

Quantum computing simulators can provide valuable insights into electronic structures, offering a significant step toward exact simulations using full-fledged quantum computers.

http://dx.doi.org/10.21577/0100-4042.20250072

Publicado online: novembro 14, 2024
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Total access: 343

Artigo de Contra Capa
Quim. Nova 2025, 48(2), e-20250034, 1-9

Efavirenz microcrystals for dissolution enhancement - fluid-bed granulation, scale-up, tableting and pharmacokinetics

Livia Deris PradoI,II; Isabella Costa Ramos de CastroI; Karen Medeiros GonçalvesI; Thamyrys Barreto ArgentaIII; Leandro TassoIII; Helvécio Vinícius Antunes RochaI,II,*

It was demonstrated a process improvement in the wet milling of efavirenz, increasing the concentration of solids in the suspension, and incorporating the powder into dispersible tablets.

http://dx.doi.org/10.21577/0100-4042.20250034

Publicado online: julho 5, 2024
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Total access: 477

Artigo Quim. Nova 2025, 48(2), e-20250019, 1-6

 

Performance of an environmental protection liner after laboratory UV exposure

Fernando Luiz LavoieI,*; Marcelo KobelnikI; Clever Aparecido ValentinI; Érica Fernanda da Silva TirelliII; Maria de Lurdes LopesIII; Jefferson Lins da SilvaI


In exposed geomembrane applications, polyethylene (PE) is in contact with ultraviolet (UV) radiation, and the degradation is led by photo-oxidation with several free radical reactions.

http://dx.doi.org/10.21577/0100-4042.20250019

Publicado online: junho 6, 2024
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Quim. Nova 2025, 48(2), e-20250020, 1-7

 

Composition, antioxidant capacity and antimicrobial activity of volatile organic compounds of Protium ovatum Eng. from different regions in Brazilian Savannah

Wendel C. de SousaI; Josemar G. Oliveira FilhoI; Alana K. PereiraII; Samara S. da SilvaIII; Giulia KassabIV; Marcela ChristofoliI; Cassia C. F. AlvesI; Andreia P. MatosV; Moacir Rossi ForimII; Cristiane de M. CazalVI,*


Volatile organic compounds extracted of Protium ovatum were collected in five different vegetation physiognomies of the Brazilian Cerrado and analyzed by GC-MS (gas chromatography coupled to mass spectrometry). Posteriorly, these were tested against Staphylococcus aureus, Escherichia coli, and Candida albicans. Chemometric tools were used.

http://dx.doi.org/10.21577/0100-4042.20250020

Publicado online: junho 7, 2024
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Total access: 494

Quim. Nova 2025, 48(2), e-20250021, 1-8

 

Qualitative analysis of the shallow underground Waters of Benevides, Pará, based on multivariate statistical methods

Neuton T. Vasconcelos JuniorI,*; Paulo P. AraújoII; Kelson C. F. FaialI; Bruno S. CarneiroI


Interpretation of physical-chemical and chemical shallow groundwater quality for human consumption, using statistical techniques.

http://dx.doi.org/10.21577/0100-4042.20250021

Publicado online: junho 11, 2024
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Quim. Nova 2025, 48(2), e-20250023, 1-11

 

Expired amoxicillin and penicillin V potassium tablets as the green corrosion inhibitor for lowcarbon steel in acetic acid solution containing chloride ions

Yongshun LiangI,II; Chaojie LeiI,II; Lang XuI,II; Ya LiI,II; Ting YangI,II; Junming GuoI,II; Mingwu XiangI,II; Wei BaiI,II,*


Expired amoxicillin and penicillin V potassium tablets form a protective film on the surface of the lowcarbon steel, reducing the direct contact between the steel and the corrosion solution, thus alleviating the corrosion of the steel.

http://dx.doi.org/10.21577/0100-4042.20250023

Publicado online: junho 25, 2024
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Total access: 386

Quim. Nova 2025, 48(2), e-20250024, 1-7

 

Adsorption process of pesticide on SWCNT functionalized and crosslinked with chitosan using PM3 semi-empirical method and monte carlo simulation

Alfredo de Jesús-González; Norma Aurea Rangel-Vázquez*


Analysis of the adsorption process of different pesticides using functionalized single-walled carbon nanotubes (SWCNT) using the AMBER/PM3 hybrid method and Monte Carlo simulation.

http://dx.doi.org/10.21577/0100-4042.20250024

Publicado online: junho 25, 2024
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Quim. Nova 2025, 48(2), e-20250025, 1-7

 

[Retraction] Synthesis and characterization of substituted group controlled pyrene derivatives with radical cations

Shunjie LiI,*; Jian ChenII


Compound 1•+, which is the largest reported monoradical cation of thiophene-modified pyrene, has broad application prospects in the fields of semiconductors and optoelectronic materials.

http://dx.doi.org/10.21577/0100-4042.20250025

Publicado online: junho 25, 2024
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Total access: 493

Quim. Nova 2025, 48(2), e-20250026, 1-7

 

Fe-TiO2 with low quantity of iron extracted from (ilmenite) mining waste to the photocatalytic degradation of cyanide in water

Yuli Marcela Henao-HoyosI,II,*; Marco Antonio Márquez-GodoyII; José G. CarriazoI


Synthesis of Fe-TiO2 from natural ilmenite and its application in the photodecomposition of aqueous cyanide (FeTiO3).

http://dx.doi.org/10.21577/0100-4042.20250026

Publicado online: junho 25, 2024
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Quim. Nova 2025, 48(2), e-20250028, 1-6

 

Passive-sampler employed for antifouling booster biocides analyses in seawater

Marta S. D. FreitasI; Rodrigo M. BatistaII; Andressa R. C. CostaI,*; Ozelito P. de Amarante JuniorI,II,; Teresa C. R. S. FrancoIII; Gilberto FillmannII; Natilene M. BritoI


Silicone rubbers were tested as passive samplers to determine the presence of third-generation antifouling biocides, commonly used as reinforcing agents in underwater paints. The chromatographic conditions provided an efficient separation and quantification of the analytes.

http://dx.doi.org/10.21577/0100-4042.20250028

Publicado online: junho 26, 2024
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Total access: 438

Quim. Nova 2025, 48(2), e-20250030, 1-6

 

Pretreatment strategies for optimizing the lignocellulosic fractionation of pineapple peel residual biomass for energy purposes

Lara Beatriz Pereira de LimaI; Shirlene Kelly Santos CarmoII,*; José Mariano da Silva NetoII,; Stefani da Silva de MeloI; Flávio Luiz Honorato da SilvaIII


The pineapple peel biomass was subjected to chemical pretreatment experiments of organosolv delignification, and acid pretreatment with sulfuric acid (H2SO4) and hydrochloric acid (HCl), to enable the hydrolysis of hemicellulose and cellulose and obtain the fermentable sugars.

http://dx.doi.org/10.21577/0100-4042.20250030

Publicado online: junho 28, 2024
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Total access: 436

Quim. Nova 2025, 48(2), e-20250032, 1-11

 

Identification of quinolone-traizole hybrids as potential inhibitors using in silico approach

Syeda Abida EjazI,*; Aisha A. AlsfoukII; Tahira ShamimIII; Laila SumreenIV; Hafiz Kashif MahmoodI; Chen LiIV


7-Chloro-1-ethyl-6-fluoro-3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)quinolin-4(1H)-one (11e) as a potential multi-targeting agent against cholinestaeses (AChE and BChE) and monoamine oxidases (MAO-A and MAO-B) for the treatment of Alzheimer’s disease.

http://dx.doi.org/10.21577/0100-4042.20250032

Publicado online: julho 2, 2024
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Total access: 478

Quim. Nova 2025, 48(2), e-20250033, 1-7

 

Non-modified Pt electrodes enabling accurate voltammetric quantification of ammonia in water samples

Vitoria B. Messias; Regina M. Takeuchi; André L. Santos*


High concentrations of ammonia in natural waters indicate pollution and environmental degradation. In this study, we propose a simple, rapid, and cost-effective voltammetric method for quantifying NH3 in water samples using a non-modified Pt electrode.

http://dx.doi.org/10.21577/0100-4042.20250033

Publicado online: julho 3, 2024
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Quim. Nova 2025, 48(2), e-20250036, 1-8

 

Screening of Schinus terebinthifolia Raddi fruit by access of its functional properties, antioxidant and antimicrobial capacity and metal content

Maria C. da S. SauthierI, II,*; Walter N. L. dos SantosI, III; Jamile da C. CaldasI; Isaac M. de J. SilvaI; José J. C. L. de Souza JúniorI;
Lourdes C. de Souza NetaI; Luiz A. F. RibeiroI


High performance liquid chromatography-diode array detector (HPLC-DAD) and spectrophotometric methods were applied to determine bioactive phenolic compounds in Schinus terebinthifolia Raddi fruits. Antioxidant and antimicrobial activity were assessed. Metals were also determined by flame atomic absorption spectrometry (FAAS).

http://dx.doi.org/10.21577/0100-4042.20250036

Publicado online: julho 11, 2024
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Total access: 422

Quim. Nova 2025, 48(2), e-20250070, 1-8

 

Phytochemical profile, antioxidant and cytotoxic activities of leaf extract of Dipteryx lacunifera Ducke

Krislany A. L. Guedes AraujoI; Herbert G. SousaI; João P. da Silva GomesI; Renato Pinto de SousaI; Éverton L. de França FerreiraII,III; Monica T. PupoII; Pedro M. da Silva CostaIV; Claúdia PessoaIV; Mahendra RaiV; Mariana H. ChavesI,*; Gerardo Magela Vieira JuniorI,*


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) analysis of the fractions from leaves of Dipteryx lacunifera led to the annotation of twenty-one polar compounds (1-21). The antioxidant and cytotoxic potential of the ethyl acetate and ethereal fractions was also observed.

http://dx.doi.org/10.21577/0100-4042.20250070

Publicado online: novembro 13, 2024
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Quim. Nova 2025, 48(2), e-20250074, 1-6

 

Determinação de ácido salicílico em leite utilizando spot test em papel e processamento de imagens digitais

Josiele Aparecida Magalhães Conrado; João Flávio da Silveira Petruci*


In this study, a simple, portable and low-cost analytical method for the determination of salycilic acid is presented. The reaction between the analyte and FeIII ions is used for salicylic acid (SA) recognition, and the quantification is based on the color information extracted by digital images.

http://dx.doi.org/10.21577/0100-4042.20250074

Publicado online: novembro 19, 2024
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Quim. Nova 2025, 48(2), e-20250075, 1-7

 

Evaluation of thermal and mechanical properties of ZnSO4-B2O3-P2O5-Ho2O3 glass-ceramics

Areej S. AlqarniI,*; Ibrahim BulusII


For the first time, the thermal and mechanical properties of the promising composition of ZnSO4-B2O3-P2O5-Ho2O3 were determined.

http://dx.doi.org/10.21577/0100-4042.20250075

Publicado online: novembro 21, 2024
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Total access: 199

Quim. Nova 2025, 48(2), e-20250078, 1-7

 

Exploring internal standards and matrix matching for lanthanides determination in tea by LA-ICP-MS

Ana Caroline Vedovato RubinI; Vinicius Machado NevesI; Ana Barbosa VianaI; Taynara Bonfim RiquieriI; Dirce PozebonII;
Valderi Luiz DresslerI,*


A calibration procedure using internal standardization and matrix matching was established for lanthanides determination in tea by laser ablation-inductively coupled plasma mass spectrometry (LA-ICP-MS).

http://dx.doi.org/10.21577/0100-4042.20250078

Publicado online: novembro 22, 2024
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Total access: 283

Quim. Nova 2025, 48(2), e-20250079, 1-7

 

Chemotype verboccidentafuran in Baccharis punctulata (Asteraceae): furanic sesquiterpenes correlation and molecular docking into the benzodiazepine receptor

Jociani AscariI,*; Murilo S. de OliveiraI; André L. RüdigerI; Elaine ElisabetskyII; Domingos S. NunesIII; Jorge IulekIII;
Dilamara R. ScharfIV; Gustavo HeidenV


Considering the occurrence and availability of verboccidentafuran in the species Baccharis punctulata DC. and its structural similarity to curzerene, docking calculations were performed for the interaction of both compounds with the human α1-β2-γ2 GABAA (gamma-aminobutyric acid type A) receptor.

http://dx.doi.org/10.21577/0100-4042.20250079

Publicado online: novembro 26, 2024
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Total access: 279

Quim. Nova 2025, 48(2), e-20250080, 1-6

 

Terpenes of Melipona quadrifasciata geopropolis

Marta S. D. FreitasI; Matheus H. O. de SousaI; Alexandre PiccininiI; Luiz Antonio Mendonça Alves da CostaII,*; Neusa F. de MouraI


Analysis of mono and sesquiterpenes from geopropolis powder by headspace-gas chromatography/mass spectrometry (HS-GC/MS) and analysis of di and triterpenes by GC-MS after ultrasound extraction.

http://dx.doi.org/10.21577/0100-4042.20250080

Publicado online: novembro 28, 2024
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Total access: 367

Nota Técnica Quim. Nova 2025, 48(2), e-20250031, 1-5

 

Device for calibrating electrochemical dissolved oxygen sensors

Marcus L. Sousa; Isabela A. Duran; Giovana V. Teixeira; André L. B. Formiga*


The invention aims to improve the calibration of gas sensors not covered by a membrane using a system for mixing solutions with different gas concentrations.

http://dx.doi.org/10.21577/0100-4042.20250031

Publicado online: julho 1, 2024
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Educação Quim. Nova 2025, 48(2), e-20250022, 1-10

 

Implicações formativas para a atuação de professores de química da educação básica em relação à temática radioatividade

Luclécia D. NunesI; Nyuara A. S. MesquitaII,*


The training of Chemistry teachers by higher education institution in the state of Goiás in relation to radioactivity presents gaps that reverberate in the teacher's performance in basic education.

http://dx.doi.org/10.21577/0100-4042.20250022

Publicado online: junho 11, 2024
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Total access: 443

Quim. Nova 2025, 48(2), e-20250027, 1-7

 

Uma proposta didático-pedagógica utilizando um software livre para interpretar a PCA

Rebeca Fernanda de Souza e Silva; Natália Neves Macedo Deimling; Patrícia Valderrama*


How to interpret it? Perform a PCA (principal component analysis). And, how to interpret the PCA results?

http://dx.doi.org/10.21577/0100-4042.20250027

Publicado online: junho 26, 2024
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Quim. Nova 2025, 48(2), e-20250071, 1-10

 

A estrutura interna do campo da química no Brasil

Fernando CasellatoI; Luciana MassiII,*; Matheus Monteiro NascimentoIII


We show in this study that there is a strong hierarchy in the field of chemistry in Brazil. The dominant pole consists of researchers with high scientific capital and prestige. On the other side, we identified researchers with fewer resources and possibilities of raising the hierarchy.

http://dx.doi.org/10.21577/0100-4042.20250071

Publicado online: novembro 14, 2024
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Total access: 221

Quim. Nova 2025, 48(2), e-20250073, 1-6

 

Microscópio USB de baixo custo no laboratório didático de eletroquímica: dois experimentos clássicos sob um novo (micro) olhar

Aline Samara Lima de JesusI; Emerson Costa RiosI; Ana Cláudia KasseboehmerI,*; Ettore Paredes AntunesIII


Practical electrochemistry activities seen from an accessible microscopic perspective: water electrolysis and steel corrosion.

http://dx.doi.org/10.21577/0100-4042.20250073

Publicado online: novembro 19, 2024
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Total access: 305

Quim. Nova 2025, 48(2), e-20250077, 1-9

 

Laboratory electrochemistry "mystery box": from pre-service teachers' observations to inferences through predict-observe-explain strategy

Carla MoraisI,*; Cidália AndréI; Joana AlvesI; Gildo Girotto Jr.II


A "mystery box" laboratory activity incorporating technological resources designed to engage pre-service chemistry teachers in exploring electrochemical concepts through a predict-observe-explain strategy.

http://dx.doi.org/10.21577/0100-4042.20250077

Publicado online: novembro 22, 2024
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Assuntos Gerais Quim. Nova 2025, 48(2), e-20250029, 1-9

 

A equação de Nernst: origens e contexto termodinâmico

Douglas C. Silva; Emilio Borges*


One of the most important equations in the history of chemistry. It represents the culmination of decades of conceptual and experimental evolution in the field of electrochemical systems and still today stands as one of the pillars of modern electrochemistry.

http://dx.doi.org/10.21577/0100-4042.20250029

Publicado online: junho 27, 2024
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Total access: 464

Quim. Nova 2025, 48(2), e-20250035, 1-9

 

Processo de inovação para tecnologias químicas nascidas em universidades: ações do Laboratório Escalab-UFMG

Thamires Luciana Braz Alves*; Ana Paula de Carvalho Teixeira; Breno Germano de Freitas Oliveira; Luísa Carolina Andrade Barbosa; Maria Paula Duarte de Oliveira; Rochel Montero Lago*


Escalab is a chemical technology and innovation lab at Universidade Federal de Minas Gerais (UFMG) structured to take technologies to the market and connect academy-industry focused on scale up, business modeling and startup creation.

http://dx.doi.org/10.21577/0100-4042.20250035

Publicado online: julho 8, 2024
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Total access: 353

Quim. Nova 2025, 48(2), e-20250076, 1-10

 

Humphry Davy nas páginas de periódicos brasileiros do início do século XIX

Luiz C. A. Barbosa*; Pedro G. M. Gomes; Carlos A. L. Figueiras


In the early 19th century, the arrival of the Portuguese court in Brazil fostered an intellectual elite interested in science. This article illustrates their interest through the analysis of the works of Humphry Davy which appeared in Brazilian periodicals during that time.

http://dx.doi.org/10.21577/0100-4042.20250076

Publicado online: novembro 22, 2024
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Total access: 344

On-line version ISSN 1678-7064 Printed version ISSN 0100-4042
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