Recent Papers - Machine Learning Special Issue
Reviews/Accounts - last 5 years
vol. 34, No. 6, 2023, p. 755-895
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In this review, we highlight successful examples of the interplay between theoretical and experimental chemistry that allowed scientists to rationalize and design valuable chemical processes by the computational exploration of reaction mechanisms. This is a powerful tool in supporting experimentalists from various domains, such as organic synthesis, natural products chemistry (and biochemical transformations), and systems of environmental significance. Details are presented in the Review Computation-Guided Support to Experiments by the Exploration of Reaction Mechanisms: Organic Synthesis, Natural Products and Environmental Issues by Karine N. de Andrade, José Renato D. Fajardo, Caio A. Leal, José Walkimar M. Carneiro and Rodolfo G. Fiorot on page 755.
Computation-Guided Support to Experiments by the Exploration of Reaction Mechanisms: Organic Synthesis, Natural Products and Environmental Issues
Karine N. de Andrade 
; José Renato D. Fajardo ; Caio A. Leal ; José Walkimar M. Carneiro ; Rodolfo G. Fiorot
In this review, we highlight successful examples of the interplay between theoretical and experimental chemistry that allowed scientists to rationalize and design valuable chemical processes by the computational exploration of reaction mechanisms. This is a powerful tool in supporting experimentalists from various domains, such as organic synthesis, natural products chemistry (and biochemical transformations), and systems of environmental significance. Details are presented in the Review Computation-Guided Support to Experiments by the Exploration of Reaction Mechanisms: Organic Synthesis, Natural Products and Environmental Issues by Karine N. de Andrade, José Renato D. Fajardo, Caio A. Leal, José Walkimar M. Carneiro and Rodolfo G. Fiorot on page 755.
https://dx.doi.org/10.21577/0103-5053.20230043
Review J. Braz. Chem. Soc. 2023, 34(6), 755-777
Computation-Guided Support to Experiments by the Exploration of Reaction Mechanisms: Organic Synthesis, Natural Products and Environmental Issues
Karine N. de Andrade ; José Renato D. Fajardo ; Caio A. Leal ; José Walkimar M. Carneiro ; Rodolfo G. Fiorot
Computational chemistry is a valuable tool for understanding reaction mechanisms and supporting experiments in several areas, such as organic synthesis, natural products (and biochemical transformations), and systems of environmental interest.
https://dx.doi.org/10.21577/0103-5053.20230043
Articles J. Braz. Chem. Soc. 2023, 34(6), 778-784
Synthesis and Characterization of Au@MnO2 Nanoparticles as Plasmon Enhanced Spectroscopy Substrates
Gabriela P. Oliveira; Tatiana B. V. Neves; Linus P. F. Peixoto; Sandra M. Landi; Bráulio S. Archanjo 
; Gustavo F. S. Andrade
Core-shell Au@MnO2 plasmonic hybrid materials were prepared and used as surface-enhanced fluorescence and Raman scattering substrates.
https://dx.doi.org/10.21577/0103-5053.20220146
J. Braz. Chem. Soc. 2023, 34(6), 785-793
Fatty Acid Content and Physicalchemical Properties of Cagaite Seed Oil (Eugenia dysenterica DC) Obtained by Different Extraction Methods
Rafael C. Rial ; Thais C. Merlo; Piter H. M. Santos; Luiz Felipe D. Melo; Osmar N. de Freitas; Reginaldo Aparecido Barbosa; Carlos Eduardo D. Nazário; Luíz Henrique Viana
Cagaite seed oil was obtained using different extraction methods. Linoleic and linolenic acids, important in food nutrition, varied between 32.22-38.11 and 5.55-8.78% respectively.
https://dx.doi.org/10.21577/0103-5053.20220147
J. Braz. Chem. Soc. 2023, 34(6), 794-808
Facile Methods for the Assembly of Large-Area Perovskite Solar Cells and Mini‑Module: A Step-by-Step Description of Layers Processing
Francineide L. de Araújo ; Ana F. Nogueira ; Jilian N. de Freitas
Different solution-processing techniques were investigated for the assembly of large-area perovskite solar cells and a monolithic mini-module.
https://dx.doi.org/10.21577/0103-5053.20220148
J. Braz. Chem. Soc. 2023, 34(6), 809-818
Use of Iron Ore Tailing as Raw Material for Two Products: Sodium Silicate and Geopolymers
Caroline D. Prates; Athos S. Lima; Igor C. Ferreira; Fabiano G. F. de Paula; Paula S. Pinto; José D. Ardisson; Rochel M. Lago;
Ana Paula C. Teixeira
Representative scheme of reactions carried out with iron ore tailings (IOT) and NaOH, products obtained and potential applications.
https://dx.doi.org/10.21577/0103-5053.20220149
J. Braz. Chem. Soc. 2023, 34(6), 819-825
Diffuse Reflectance FTIR of Latent Fingerprints and Discriminant Analysis for Sex Identification in Humans
Marco Antonio de Souza ; Alexandre S. Santos; Sebastião William da Silva; Jez Willian B. Braga ; Marcelo Henrique Sousa
Sex discrimination in humans can be provided by Fourier transform infrared (FTIR) spectroscopy and partial least square discriminant analysis (PLS-DA). The method achieved over 80% probability of sex determination.
https://dx.doi.org/10.21577/0103-5053.20220150
J. Braz. Chem. Soc. 2023, 34(6), 826-837
Multi-Analytical Characterization of Rupestrian Precolonial Paintings of Inhuma, Piauí, Brazil
Jacira I. de Moura; Maria Conceição S. M. Lage; Benedito B. Farias Filho ; Dalva Lúcia A. de Faria; Wilkins O. de Barros; Hugo C. Loureiro
Chemical characterization of different colors (red, yellow, white and black) of rupestrian pigments from archaeological sites were studied.
https://dx.doi.org/10.21577/0103-5053.20220151
J. Braz. Chem. Soc. 2023, 34(6), 838-845
Determination of Coumarin in Mikania glomerata Infusions by Square-Wave Voltammetry Using a Boron-Doped Diamond Electrode
Denise M. Nóbrega; Anabel S. Lourenço ; David Douglas S. Fernandes ; Wellington S. Lyra ; Edilene D. T. Moreira; Paulo Henrique G. D. Diniz ; Mario C. U. Araújo
Electroanalytical techniques are an interesting alternative for the quantification of coumarin in infusion of guaco leaves.
https://dx.doi.org/10.21577/0103-5053.20220152
J. Braz. Chem. Soc. 2023, 34(6), 846-856
Development of an Environmentally Friendly Extraction Method Using Smartphone-Based Digital Images for the Determination of Total Sulfonamides in Meat Samples
Laís A. Maroubo ; Wanessa R. Melchert
According to the low maximum residue limit of veterinary drugs allowed in animal-origin food, the proposed method aimed to develop dispersive solid-liquid microextraction using smartphone-based digital images to determine total sulfonamides in bovine meat.
https://dx.doi.org/10.21577/0103-5053.20220153
J. Braz. Chem. Soc. 2023, 34(6), 857-865
Sensitive Detection of BRCA1 Gene Based on Target Proximity Induced Quenching of the Fluorescence of Copper Nanoclusters
Jing Hu; Tong Yang; Zhengjia Li; Bo Xiao; Peng Yu
A sensitive assay technique for breast cancer susceptibility gene 1 (BRCA1) detection has been constructed based on target proximity induced quenching of the fluorescence of copper nanoclusters (CuNCs).
https://dx.doi.org/10.21577/0103-5053.20220154
J. Braz. Chem. Soc. 2023, 34(6), 866-884
Synthesis of Polycardanol Using BF3.O(C2H5)2 as Initiator: Influence of Polymerization Conditions on Reaction Products
Maximiliano F. Martins; Thiago M. Aversa; Carla Michele F. da Silva ; Edilson D. da Silva; Elizabete F. Lucas
The polymerization of cardanol by the Friedel-Crafts aromatic alkylation mechanism can result in different products depending on the reaction conditions.
https://dx.doi.org/10.21577/0103-5053.20220155
J. Braz. Chem. Soc. 2023, 34(6), 885-893
Low Cost Modified Biochars from Peanut Shells for the Removal of Textile Dyes
Nelson Nunes ; Maria Teresa Santos; Angela Martins
Production of biochar from peanut shells. The adsorption capacity of biochars was calculated by equilibrium adsorption isotherms.
https://dx.doi.org/10.21577/0103-5053.20220156
Additions and Corrections J. Braz. Chem. Soc. 2023, 34(6), 894-895
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