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EDIÇÃO ATUAL vol. 48, No. 8, 2025



Artigo de Capa
Quim. Nova 2025, 48(8), e-20250179, 1-12

Abordagens DFT para espectros de absorção UV-VIS: explorando semelhanças e diferenças em compostos orgânico e de coordenação

Vania Martins Ramos; Bruno Campana Severino; Ana Paula de Lima Batista*

Different density functional theory (DFT) / time-dependent DFT (TD-DFT) protocols for ultraviolet-visible (UV-Vis) spectra were assessed, optimizing functionals, basis sets, and solvation models for reliable geometric and spectral analysis of organic and inorganic compounds.

http://dx.doi.org/10.21577/0100-4042.20250179

Publicado online: julho 18, 2025
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Total access: 500

Artigo de Contra Capa
Quim. Nova 2025, 48(8), e-20250174, 1-11

Promoting undergraduate students' scientific literacy through a science communication project

Melina MurgelI,*; Diorleno SantosII; Liliana MarzoratiI

Science Communication pieces created by undergraduate students were analyzed for the presence of the Structural Axes of Scientific Literacy. Results showed prevalence of chemical concepts and Science, Technology, Society, and Environment (STSE) discussions but indicated a need for further attention to Nature of Science.

http://dx.doi.org/10.21577/0100-4042.20250174

Publicado online: julho 10, 2025
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Total access: 480

Artigo Quim. Nova 2025, 48(8), e-20250169, 1

 

Raman spectroscopy: a study of the vibrational spectra of hydroxybenzoic acid isomers

Shaoliang ShiI,#; Shan TuII,III,#,*; Wentao ZhangII,*; Song YangII; Hao DuII; Yuanpeng LiIII; Junhui HuIII; Huapeng XiaoIII


This graphical summary illustrates the molecular structures of the three chiral molecules: ortho-hydroxybenzoic acid (O-HA), meta-hydroxybenzoic acid (M-HA), and para-hydroxybenzoic acid (P-HA). The left side shows the Raman spectral signals, while the middle compares experimental and theoretical Raman spectra, highlighting the recognition process. Finally, the right side presents their vibrational modes.

http://dx.doi.org/10.21577/0100-4042.20250169

Publicado online: julho 3, 2025
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Total access: 324

Quim. Nova 2025, 48(8), e-20250170, 1-7

 

Comparison between methodologies for the calculation of kinetic triplet for the pyrolysis of heterogeneous biomass (sunflower seed husks)

Arthur T. F. A. AraújoI; Nádia G. SousaII; Cássia R. CardosoIII; Daniel A. CerqueiraIV,*


The work presents a comparison of methodologies for the kinetic modelling of heterogeneous biomass pyrolysis, and shows a precise representation, with low deviations between theoretical and experimental curves.

http://dx.doi.org/10.21577/0100-4042.20250170

Publicado online: julho 4, 2025
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Total access: 334

Quim. Nova 2025, 48(8), e-20250171, 1-11

 

Tannic acid supported by magnetite nanoparticles for the removal of CdII and PbII from water

Camilo Eduardo García Henao; Guillermo Salamanca Grosso; Anderson Guarnizo Franco*


Magnetite nanoparticles-supported tannic acid capturing CdII and PbII from water.

http://dx.doi.org/10.21577/0100-4042.20250171

Publicado online: julho 7, 2025
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Total access: 422

Quim. Nova 2025, 48(8), e-20250172, 1-9

 

Solvente eutético profundo para extração de cobre em amostras de chás e determinação por GF AAS

Eduardo da Silva Macedo; Caroline Gonçalves; Fabiana Luvizon Germer; Eduardo Sidinei Chaves*


Deep eutectic solvent for extraction of copper from tea samples.

http://dx.doi.org/10.21577/0100-4042.20250172

Publicado online: julho 7, 2025
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Total access: 468

Quim. Nova 2025, 48(8), e-20250175, 1-8

 

Microencapsulated powders of agraz (Vaccinium meridionale Swartz) fruit as a carrier for metabolites with in vitro antihypertensive activity

Andrés Mauricio AmayaI; María Carolina OtáloraII; Coralia OsorioI,*


The angiotensin converting enzyme-I (ACE-I) inhibition of Vaccinium meridionale Swartz fractions and microencapsulates was evaluated, finding that anthocyanins are responsible for this activity.

http://dx.doi.org/10.21577/0100-4042.20250175

Publicado online: julho 14, 2025
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Total access: 303

Quim. Nova 2025, 48(8), e-20250177, 1-9

 

Kinetic study of 1020 carbon steel corrosion in hydrochloric and nitric acid media

Fernando C. OliveiraI; Almir Silva NetoI; Lucas Brites FaresII; Tiago Almeida SilvaII; Renata Maria Seara MartinsI,*


The kinetic study of 1020 carbon steel corrosion revealed zero-order kinetics for the HCl system and first-order kinetics for the HNO3 system.

http://dx.doi.org/10.21577/0100-4042.20250177

Publicado online: julho 17, 2025
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Total access: 460

Quim. Nova 2025, 48(8), e-20250180, 1-7

 

Bolhômetro digital: construção de instrumento de medida de vazão gasosa baseado em transmitância de luz em faixas de 15-150 mL min-1

Igor R. NevesI,*; André J. R. SimõesII; Leandro R. TeixeiraII; Juliane G. C. GomesII; Soraia T. BrandãoI; Iuri M. PepeII


The image shows schemes of an analog bubble-flowmeter and present warnings about its challenges (long analysis time, ergonomic risk) and shows its replacement with a digital bubble-flowmeter thereby eliminating the challenges.

http://dx.doi.org/10.21577/0100-4042.20250180

Publicado online: julho 18, 2025
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Total access: 305

Quim. Nova 2025, 48(8), e-20250189, 1-7

 

Remediation of tannery and electroplating wastewaters: adsorption of heavy metals by Chlorella sorokiniana and Heterochlorella luteoviridis

Allan MorcelliI,*; Gabriel Luiz VencatoII; Rosane RechIII; Nilson Romeu MarcílioIII


The figure depicts a factory with the words “tannery/electroplating industry” above it is shown with an arrow coming out of it, representing copper, chromium, iron and zinc ions going into a shake flask with green liquid where microalgae are illustrated being cultivated.

http://dx.doi.org/10.21577/0100-4042.20250189

Publicado online: agosto 1, 2025
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Total access: 278

Quim. Nova 2025, 48(8), e-20250192, 1-8

 

Fios biodegradáveis de quitosana com membrana testácea do ovo de galinha (gallus gallus domesticus) reticulados com riboflavina

Lucas C. OliveiraI,*; Igor M. CastroII; Taynah P. GaldinoI; Albaniza A. TavaresI; Suédina Maria L. SilvaI;
Marcus Vinícius L. FookI; Rossemberg C. BarbosaI


Biodegradable suture threads were synthesized from chitosan and powdered eggshell membrane, followed by preparation, suture thread formation, crosslinking with riboflavin, and chemical, morphological, and mechanical characterization.

http://dx.doi.org/10.21577/0100-4042.20250192

Publicado online: agosto 7, 2025
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Total access: 276

Quim. Nova 2025, 48(8), e-20250195, 1-8

 

Organosolv pretreatment with commercial and crude glycerol together with FeCl3 of the corn straw and corn cob biomasses, both individually and mixed

Joselaine C. Santana*; Cláudio Dariva


Corn processing generates a large amount of straw and cob. These lignocellulosic residues can be subjected to an organosolv pretreatment process with glycerol, aiming to obtain reducing sugars necessary for the production of cellulosic ethanol.

http://dx.doi.org/10.21577/0100-4042.20250195

Publicado online: agosto 8, 2025
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Total access: 245

Quim. Nova 2025, 48(8), e-20250196, 1-8

 

Application of TiO2 semiconductors for the simultaneous degradation of Naproxen, Diclofenac, and Mefenamic acid in surface waters

José F. P. DinizI,*; Sayna K. P. VianaII; Lanna K. SilvaI; Gilmar S. da SilvaI; Samara A. EschriqueIII; Adriana B. AraújoI


Pharmaceutical contaminants in water pose significant environmental risks. This study optimizes photocatalytic treatment using Ag/TiO2 catalysts to degrade naproxen, diclofenac, and mefenamic acid. Effective degradation in brackish water achieved 90% degradation of naproxen within 10 h.

http://dx.doi.org/10.21577/0100-4042.20250196

Publicado online: agosto 11, 2025
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Total access: 357

Quim. Nova 2025, 48(8), e-20250197, 1-7

 

Identificação e quantificação do teor de umidade em óleo lubrificante automotivo: um estudo de caso

Diogo La Rosa Novo*; Lucas Ceron Kikhofel; Milene Marques Freitas; Wanderson da Silva Roriz; Claudio Martin Pereira de Pereira; Daniela Bianchini; Carla de Andrade Hartwig


The study reports moisture determination in an engine lubricating oil using six different analytical strategies. It highlights the importance of controlling moisture in commercial lubricating oils to certify their quality and describes a forensic case study.

http://dx.doi.org/10.21577/0100-4042.20250197

Publicado online: agosto 11, 2025
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Total access: 289

Quim. Nova 2025, 48(8), e-20250214, 1-10

 

Optimization of fuel cell-assisted heating cold-start strategy based on NSGA-II algorithm

Yongming Shao*; Mingyu Lu; Haomai Feng; Yucheng Hou; Yueqi Si


To address the fuel cell cold-start bottleneck, a one-dimensional (1D) multi-phase stack model was developed, and the non-dominated sorting genetic algorithm (NSGA)-II was used to optimize coolant flow rate, positive temperature coefficient (PTC) heating power, and load rate for auxiliary heating strategies. The optimal solution (0.45 kg s-1 coolant, 2375 W PTC, 0.02268 A cm-2 load rate) cuts the minimum cold-start temperature to 247.15 K and significantly enhanced performance.

http://dx.doi.org/10.21577/0100-4042.20250214

Publicado online: setembro 4, 2025
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Total access: 305

Quim. Nova 2025, 48(8), e-20250217, 1-7

 

Computational reactivity analysis for drugs salbutamol and ipratropium bromide: a comparative study

Karunagaran SubramanianI; Guillermo SalgadoII; Assia BelhassanIII,*; Lorena Gerli CandiaIV; Wilson Cardona VV


The drugs salbutamol and ipratropium bromide with their electronic structure, frontier molecular orbitals and other parameters were analyzed to evaluate their effectiveness in treating respiratory problems such as asthma and chronic obstructive lung disease.

http://dx.doi.org/10.21577/0100-4042.20250217

Publicado online: setembro 18, 2025
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Total access: 236

Quim. Nova 2025, 48(8), e-20250218, 1-8

 

Deep eutectic solvents for protein extraction from pumpkin seed meal

Hongke LiuI; Hongzhe LiuII; Aiyun HuIII,IV,*; Haijun WangIV; Jian DingV


The seed meal was mixed with deep eutectic solvents (DES) and extracted by ultrasonic-assisted extraction and repeated extraction.

http://dx.doi.org/10.21577/0100-4042.20250218

Publicado online: setembro 22, 2025
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Total access: 178

Quim. Nova 2025, 48(8), e-20250219, 1-8

 

Análise de pedras preciosas apreendidas pela Polícia Civil do Espírito Santo por espectroscopia raman portátil

Thaynara V. NatividadeI,II; Jandira M. O. B. BrandãoII,III,IV; Alan R. PereiraII,IV; Nayara A. dos SantosI,II,IV;
Marcia H. C. NascimentoIV; Carlos R. P. CamposI; Paulo R. FilgueirasIV; Hildegardo S. FrançaI; Wanderson RomãoI,II,IV,*


Seized gemstones and authentic gemstones were analyzed using portable Raman spectroscopy. A spectral comparison was performed using Orange and Origin software.

http://dx.doi.org/10.21577/0100-4042.20250219

Publicado online: setembro 24, 2025
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Total access: 341

Quim. Nova 2025, 48(8), e-20250220, 1-8

 

Newly synthesized citral derivatives serve as novel inhibitor of Colletotrichum gloeosporioides: synthesis, inhibitory activity, and mechanism

Wei GaoI,II,III; Xiaoju HuaI,II,III; Hanyue HuangIV; Chen DongI,II,III; Wuxiong WangIV; Haikuan YangI,II,III; Yunyang ChiI,II,III,*; Lifang HuV*


Citral hydrazone derivative (4q) exhibited significant inhibitory activity against C. gloeosporioides. Molecular docking revealed stable binding to chitin synthase and succinate dehydrogenase via hydrogen bonds.

http://dx.doi.org/10.21577/0100-4042.20250220

Publicado online: setembro 26, 2025
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Total access: 258

Revisão Quim. Nova 2025, 48(8), e-20250221, 1-9

 

Replacing toxic nanomaterials in the textile industry: a review of recent advances and challenges

Paola GracianoI; Gustavo S. MatiasII; Karen G. MierloII; Ana C. R. AranhaIII,*; Fernando H. LermenII,IV


This figure illustrates the dual impact of nanotechnology in textiles, highlighting benefits such as antimicrobial properties and enhanced resistance. It also emphasizes sustainable solutions through circular economy practices and the use of agricultural waste.

http://dx.doi.org/10.21577/0100-4042.20250221

Publicado online: setembro 30, 2025
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Total access: 205

Quim. Nova 2025, 48(8), e-20250222, 1-11

 

Cannabis sativa L.: Uma revisão crítica sobre canabinoides, legislação e métodos analíticos

João Victor M. de AlmeidaI,II; Eclair Venturini FilhoIII; Nathália S. ConceiçãoI,II; Alan R. PereiraI,II; Julie M. M. FigueiredoIII; Ricardo M. KusterI; Hildegardo S. FrançaIII; Nayara A. dos SantosI,II,III; Wanderson RomãoI,II,III*


The graphical abstract illustrates the multifaceted study of Cannabis sativa L., integrating cannabinoid chemistry, analytical methods, and legal aspects. Molecular structures and analytical spectra highlight the critical evaluation presented in this review.

http://dx.doi.org/10.21577/0100-4042.20250222

Publicado online: setembro 30, 2025
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Total access: 212

Educação Quim. Nova 2025, 48(8), e-20250176, 1-5

 

Dicromatometria em microescala: motivação para diminuir os impactos ambientais no ensino da química analítica

Gabriel N. F. NettoI; Flávia F. de C. MarquesI; Rafaella R. A. PeixotoII; Christiane B. DuyckI,*


The microtitration of iron in dietary suplements by dichromate is presented as a sustainable alternative method to classical dichrometry, with less exposure and minimizing the generation of toxic residues.

http://dx.doi.org/10.21577/0100-4042.20250176

Publicado online: julho 15, 2025
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Total access: 307

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