Orbital: The Electronic Journal of Chemistry https://periodicos.ufms.br/index.php/orbital <div class="addthis_toolbox addthis_default_style ">&nbsp;</div> <table style="border-collapse: collapse;" border="0" width="0%" cellspacing="3" cellpadding="3"> <tbody> <tr valign="top"> <td width="98"> <p style="text-align: justify;"><span style="background-position: 0% 0%; font-weight: bold; font-style: italic; font-family: Franklin Gothic Book;"><img src="http://sintmol.ufms.br/files/2019/12/MinilogoVermelho.png" alt=""></span></p> </td> <td style="text-align: justify;" align="justify" valign="top" width="924"> <p><strong>Orbital:&nbsp;The Electronic Journal of Chemistry</strong>&nbsp;(eISSN 1984-6428) - is a peer-reviewed online journal published by the Institute of Chemistry of the Universidade Federal de Mato Grosso do Sul, Brazil. Original contributions (in English) are welcome, which focus on all areas of Chemistry and their interfaces with Pharmacy, Biology, and Physics. 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Its abbreviated title&nbsp;(CAS&nbsp;Source Index)&nbsp;is&nbsp;<em>Orbital: Electron. J. Chem</em>., which should be used in bibliographical references.</p> <p>Please, like our&nbsp;<a href="https://www.facebook.com/Orbital-The-Electronic-Journal-of-Chemistry-918258038195367/">facebook page</a>. Follow us on&nbsp;<a href="https://twitter.com/Orbital_EJC" target="????????D_blank">Twitter</a>&nbsp;and&nbsp;<a href="https://www.instagram.com/orbitalejc/" target="_blank" rel="noopener">Instagram</a></p> </td> </tr> </tbody> </table> <!-- Go to www.addthis.com/dashboard to customize your tools --> <p>&nbsp;</p> Instituto de Química, Universidade Federal de Mato Grosso do Sul en-US Orbital: The Electronic Journal of Chemistry 1984-6428 <p>&nbsp;</p> <ul> <li class="show"> <p>Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a&nbsp;<a href="https://creativecommons.org/licenses/by-nc-nd/4.0" target="_blank" rel="noopener">Creative Commons Attribution License</a>&nbsp;that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.</p> </li> <li class="show"> <p>Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.</p> </li> <li class="show"> <p>Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See&nbsp;<a href="http://opcit.eprints.org/oacitation-biblio.html" target="_new">The Effect of Open Access</a>).</p> </li> </ul> <p>&nbsp;</p> Synthesis, and Characterization and In-Silico Analysis Against SARS CoV-2 of Novel Benzimidazolium Salts https://periodicos.ufms.br/index.php/orbital/article/view/16834 <p style="text-align: justify;">N-heterocyclic carbene molecules are often used as the main scaffold in pharmaceutical chemistry, and one of the most important of these is benzimidazoles. Severe Acute Respiratory Syndrome Coronavirus Disease-2 is the cause of the ongoing pandemic, and a drug should be developed against this virus. Scientists have been investigated the antiviral effects of many not only known molecules but also new molecules. In this study, reactivity and anti-coronavirus disease properties of new benzimidazole derivative molecules were investigated by theoretical methods. Three new benzimidazole derivative molecules were synthesized and fully characterized by FT-IR, <sup>1</sup>H NMR and, <sup>13</sup>C{<sup>1</sup>H} NMR spectroscopies for this purpose. Density Functional Theory-based calculation methods were used for optimization and frontier orbitals analysis. Also, the interactions of the molecules were evaluated with coronavirus disease main protease, and severe acute respiratory syndrome coronavirus main peptidase and the results were compared with the results of well-known anti-viral drugs by molecular docking methods. According to the results, 1-allyl-3-(3-chlorobenzyl-5,6-dimethylbenzimidazolium chloride represent the best result against both main protease and main peptidase enzyme with -6.36 kcal/mol and -8.87 kcal/mol, respectively. Additionally, three of the molecules were give better binding results than the well-known anti-viral drugs.</p> Elvan üstün Neslihan Şahin Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 2022-12-26 2022-12-26 205 211 10.17807/orbital.v14i4.16834 Basic Ionic Liquid [Bmim]OH as Efficient Greener Medium for the Oxidation α-Hydroxy Ketone Compounds and Alcohols to Carbonyl Compounds with Potassium Permanganate https://periodicos.ufms.br/index.php/orbital/article/view/15958 <p style="text-align: justify;">In this work, a convenient and greener procedure for synthesizing 1,2-diarylethane-1,2-dione derivatives as well as the oxidation of primary and secondary alcohols was explored using an oxidizing agent (KMnO<sub>4</sub>) in a basic ionic liquid of 1-butyl-3-methylimidazolium hydroxide ([Bmim]OH) as greener medium. The selective oxidation of <em>α</em>-hydroxy ketone compounds together with primary and secondary alcohols in the presence of KMnO<sub>4</sub> in [Bmim]OH afforded corresponding carbonyl compounds of 1,2-diarylethane-1,2-dione derivatives and aldehydes or ketones in high yields (85-97% and 83-97%, respectively). The reactions are mild, fast, and efficient. Moreover, KMnO<sub>4</sub> in [Bmim]OH medium was easily recovered and reused for at least four additional reactions without significant loss of efficiency with a consistent yield of about 80%.</p> Baeamee Phungpis Pakin Noppawan Kanokkan Worawut Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 2022-12-26 2022-12-26 212 220 10.17807/orbital.v14i4.15958 Determination of the Heterogeneous Photodegradation Velocity Constant of Sodium Diclofenac with the Evaluation of Residual Toxicity in Artemia salina https://periodicos.ufms.br/index.php/orbital/article/view/17652 <p style="text-align: justify;">With population growth and increasing urbanization, pollution of aquatic matrices has become frequent, with many studies focused on emerging contaminants as they are recalcitrant and bioaccumulative substances. With the deficiency in conventional water and sewage treatments, this work seeks alternatives for the mitigation of these pollutants, proposing the role of heterogeneous photocatalysis in the degradation of drugs, in this case, sodium diclofenac (SDF). Photocatalytic tests were performed using a bench system. The samples obtained were quantified using a colorimetric method with the aid of a UV-Vis spectrophotometer. The main observation was intense and rapid degradation of the drug in the first 10 min, indicating a reduction in the concentration of 71.05%. For the periods of 0-10 min and 10-60 min, two photodegradation regimes were estimated, with the first regime having an apparent rate constant of 0.12394 min<sup>-1</sup> and the second of 0.01601 min<sup>-1</sup>. Toxicity bioassays were performed with the aid of <em>Artemia salina</em>, determining a 50% lethal concentration of 4.45 x 10<sup>-4</sup> molL<sup>-1</sup>. When performing a new photocatalysis to determine the toxicity of the waste generated it was possible to observe a significant decrease in toxicity in the first 30 min, reaching a total reduction in 120 min.</p> Danilo Rodrigues de Souza Marcelo Galdino Letícia da Silva Lima Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 2022-12-27 2022-12-27 221 227 10.17807/orbital.v14i4.17652 Simultaneous Determination of Metals in Cachaça: A Study on Comparison of Multivariate Methods and Quality Control https://periodicos.ufms.br/index.php/orbital/article/view/16116 <p style="text-align: justify;">This study aims to compare multivariate calibration methods developed from data obtained by square wave anodic stripping voltammetry using a hanging mercury drop electrode for simultaneous determination of metals in cachaça, the following metals were studied: copper, zinc and cadmium. Multivariate calibration, partial least squares (PLS) and artificial neural network (ANN) methods were used in previous studies using other electrodes for this determination. In this new study, besides ANN and PLS, a hybrid model that combines PLS and NN, namely PLS-Neural was used. Also, samples of industrial cachaças were incorporated into the study in addition to artisanal samples.&nbsp; The quality of the methods was evaluated in terms of coefficient of determination (R<sup>2</sup>) and root mean square error of prediction (RMSEP).&nbsp; F test was used for comparing methods at confidence level of 95%. Based on these studies, it was found that although all methods show good results, the method employing neural networks stands out in the determination of copper in samples of cachaça. All methods proved to be fast and relatively low-cost, and they can be used for such analyses.</p> Romário Junior Ferreira Thalles Ramon Rosa Alveriana Tagarro Tomaz Josimar Ribeiro Rosângela Cristina Barthus Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 2022-12-29 2022-12-29 228 233 10.17807/orbital.v14i4.16116 A Heterogeneous, Highly Efficient, and Reusable Mo-Al2O3 Composites Based Organocatalyst for One Pot Three-Component Mannich Reaction for the Synthesis of β-aminocarbonyl Compounds https://periodicos.ufms.br/index.php/orbital/article/view/16358 <p style="text-align: justify;">We have successfully developed a new Mo-Al<sub>2</sub>O<sub>3</sub>/<em>p</em>-TSA organocatalyst which has improved the yield of the Mannich reaction. This protocol has the advantage of mild conditions, high yield, easy work-up, environmentally friendly procedure, and the solid catalyst was recycled. The catalyst was analysed by XRD, SEM, and EDS techniques. The synthesized Mo-Al<sub>2</sub>O<sub>3</sub>composites were used in the presence of <em>p</em>-toluene sulfonic acid (<em>p</em>-TSA) conducts the one-pot three-component Mannich reaction and various β-amino ketones prepared with good yields and characterized by IR, <sup>1</sup>H, and <sup>13</sup>C NMR Techniques.</p> Ganesamoorthy Thirunarayanan Koteswara Rao Anam Copyright (c) 2023 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 2023-01-02 2023-01-02 234 241 10.17807/orbital.v14i4.16358 Growth, Structural, Second Harmonic Generation and Quantum Chemical Analysis of N,N'-Diphenylguanidinium Nicotinate Hydrate https://periodicos.ufms.br/index.php/orbital/article/view/17444 <p style="text-align: justify;">Solution growth approach was used to create <em>N,N</em>՛-Diphenylguanidinium Nicotinate Monohydrate (DPGNH) single crystals with a fine habitat. X-ray diffraction examination of a single crystal revealed the structural characteristics. Density Functional Theory (DFT) investigations were carried out to divulge the structural, spectral, Frontier Molecular Orbitals (FMO’s) and Non-Linear Optical (NLO) properties of <em>N,N</em>՛-Diphenylguanidinium Nicotinate Monohydrate (DPGNH) at molecular level. The molecular structure of DPGNH was optimized utilizing B3LYP/6-31G (d,p) level of theory. This optimized molecular structure was further used to examine the computed UV-vis spectra. The FMO’s were further explored to known about the electron transfer within DPGNH molecule. In order to shed light on the Second Harmonic Generation (SHG) at the molecular level, the NLO characteristics were evaluated using DFT. By using the Kurtz-Perry powder approach, the experimental Second Harmonic Generation (SHG) was examined.</p> Saravana Kumar G Copyright (c) 2023 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 2023-01-03 2023-01-03 242 246 10.17807/orbital.v14i4.17444 Natural Products and Synthetic Derivatives as Promising Candidates Against Neglected Tropical Diseases https://periodicos.ufms.br/index.php/orbital/article/view/16374 <p style="text-align: justify;">Neglected Tropical Diseases (NTD) are a group of endemic diseases that cause up to one million deaths annually. Leishmaniasis and Chagas Disease are classified as NTD whose current treatments are of limited access. There is an urgent need to develop new agents to combat or alleviate the symptoms of these pathologies. The present work highlights the activities of several natural products and their derivatives which have been tested against the causative parasites of both diseases. The activities of natural products illustrate their potential to assist in the combat against NTD. Research in this area could provide an opportunity to advance medical research and to provide treatments to low- and middle-income countries.</p> Ana Flávia dos Santos Fuzaro Carolina Sousa Ponciano José C. Barros Richard M. Grazul Mauro Vieira de Almeida Eloah Pereira Ávila Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 2022-12-28 2022-12-28 247 266 10.17807/orbital.v14i4.16374 Learning Innovation Content Creators Social Media-Based Qualitative Analysis to Improve Motivation and Learning Outcomes of Professional Teacher Candidates: A Systematic Literature Review https://periodicos.ufms.br/index.php/orbital/article/view/16254 <p style="text-align: justify;">Students need motivation in order to increase their interest and focus of students. One way to increase students' learning motivation is by presenting interesting learning media for students. Social media is an audio-visual platform that steals the attention of many people in various groups, especially children to teenagers. The method applied in this research is the systematic literature review (SLR) method. The SLR method is used to identify, review, evaluate and interpret all available studies in a subject area of interest to a phenomenon involving a particular related research question. In the Literature Review Study that has been described, it can be concluded that research on Creator Content in Social Media-Based Chemistry Learning Media can be carried out with various considerations of research results similar to the Multi-representation approach which can increase student motivation and learning outcomes.</p> Hayuni Retno Widarti Tria Anggraini Deni Ainur Rokhim Afis Baghiz Syafruddin Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 2022-12-30 2022-12-30 267 275 10.17807/orbital.v14i4.16254 Assessment of High School Students’ Ability to Solve Structured Problems with Ideal Model on Acid-Base https://periodicos.ufms.br/index.php/orbital/article/view/16294 <p style="text-align: justify;">Problem-solving is one of the abilities that a student must-have in the 21st century. This is because students' ability to solve problems is expected to increase their competence of higher-order thinking skills (HOTS). Problem-solving ability can be improved in several ways for example, the use of a certain instructional model, worksheets, and assessment or assessment based on problem-solving. This study aimed to develop and implement structured problem-solving assessment with the IDEAL model on acid-base materials, salt hydrolysis, buffer solutions, and acid-base titrations to examine students' problem-solving abilities. The instrument development model used adapts the ADDIE model with four steps, namely analysis, planning, development, and implementation. The research sample were 34 high school students in grade 11 in Sidoarjo, East Java. The result is that the problem-solving ability with the lowest percentage are in the acid-base titration material for the Act on strategy indicator at 27.21%, while the highest percentage of skills are found in the buffer solution material for the Explore solution indicator at 89.5%. This study implies that the test instrument for further research is to measure students' ability to solve structured problems with the IDEAL model on acid and base. This study implies that the test instrument for further research measures students' ability to solve structured problems with the IDEAL model on acid-base, salt hydrolysis, buffer solution, and acid titration. So that the problem solving process with the integration of problem solving problems can improve students' critical thinking.</p> Deni Ainur Rokhim Atikah Atikah Isma Yanti Vitarisma Sri Rahayu Muntholib Muntholib Copyright (c) 2023 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 2023-01-03 2023-01-03 276 284 10.17807/orbital.v14i4.16294 Recent Studies of Corrosion - Fatigue Crack Growth on the 7081-T73511 Aluminium Alloy https://periodicos.ufms.br/index.php/orbital/article/view/17209 <p style="text-align: justify;">This work aims to evaluate the effect of localized corrosion on the fatigue crack growth (FCG) resistance of the 7081-T73511 aluminium alloy. The understanding of this complex combined process was explained by the dissolution of adjacent 7081-T73511 aluminium matrix promoted by the Al<sub>7</sub>Cu<sub>2</sub>Fe second-phase particle and the crack tip interaction time with the aggressive medium. Fracture surfaces produced in air and in sea water fog at the testing conditions applied here, basically present the same appearance, with a transgranular, cleavage-like cracking mode for 8 &lt;DK&lt; 30 values.</p> Jeferson Moreto Waldek Wladimir Bose Filho Copyright (c) 2023 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 2023-01-03 2023-01-03 285 288 10.17807/orbital.v14i4.17209