Pub Date : 2023-01-03DOI: 10.17807/orbital.v14i4.17444
S. G
Solution growth approach was used to create N,N՛-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 N,N՛-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.
{"title":"Growth, Structural, Second Harmonic Generation and Quantum Chemical Analysis of N,N'-Diphenylguanidinium Nicotinate Hydrate","authors":"S. G","doi":"10.17807/orbital.v14i4.17444","DOIUrl":"https://doi.org/10.17807/orbital.v14i4.17444","url":null,"abstract":"Solution growth approach was used to create N,N՛-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 N,N՛-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.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2023-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43642478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-02DOI: 10.17807/orbital.v14i4.16358
G. Thirunarayanan, K. R. Anam
We have successfully developed a new Mo-Al2O3/p-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-Al2O3composites were used in the presence of p-toluene sulfonic acid (p-TSA) conducts the one-pot three-component Mannich reaction and various β-amino ketones prepared with good yields and characterized by IR, 1H, and 13C NMR Techniques.
{"title":"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","authors":"G. Thirunarayanan, K. R. Anam","doi":"10.17807/orbital.v14i4.16358","DOIUrl":"https://doi.org/10.17807/orbital.v14i4.16358","url":null,"abstract":"We have successfully developed a new Mo-Al2O3/p-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-Al2O3composites were used in the presence of p-toluene sulfonic acid (p-TSA) conducts the one-pot three-component Mannich reaction and various β-amino ketones prepared with good yields and characterized by IR, 1H, and 13C NMR Techniques.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2023-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49504025","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-12-30DOI: 10.17807/orbital.v14i4.16254
H. Widarti, T. Anggraini, Deni Ainur Rokhim, A. B. Syafruddin
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.
{"title":"Learning Innovation Content Creators Social Media-Based Qualitative Analysis to Improve Motivation and Learning Outcomes of Professional Teacher Candidates: A Systematic Literature Review","authors":"H. Widarti, T. Anggraini, Deni Ainur Rokhim, A. B. Syafruddin","doi":"10.17807/orbital.v14i4.16254","DOIUrl":"https://doi.org/10.17807/orbital.v14i4.16254","url":null,"abstract":"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.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2022-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41460627","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-12-29DOI: 10.17807/orbital.v14i4.16116
Romário Junior Ferreira, Thalles Ramon Rosa, Alveriana Tagarro Tomaz, J. Ribeiro, Rosângela Cristina Barthus
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. The quality of the methods was evaluated in terms of coefficient of determination (R2) and root mean square error of prediction (RMSEP). 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.
{"title":"Simultaneous Determination of Metals in Cachaça: A Study on Comparison of Multivariate Methods and Quality Control","authors":"Romário Junior Ferreira, Thalles Ramon Rosa, Alveriana Tagarro Tomaz, J. Ribeiro, Rosângela Cristina Barthus","doi":"10.17807/orbital.v14i4.16116","DOIUrl":"https://doi.org/10.17807/orbital.v14i4.16116","url":null,"abstract":"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. The quality of the methods was evaluated in terms of coefficient of determination (R2) and root mean square error of prediction (RMSEP). 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.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2022-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41737357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-12-28DOI: 10.17807/orbital.v14i4.16374
Ana Flávia dos Santos Fuzaro, Carolina Sousa Ponciano, J. C. Barros, Richard M. Grazul, Mauro Vieira de Almeida, Eloah Pereira Ávila
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.
{"title":"Natural Products and Synthetic Derivatives as Promising Candidates Against Neglected Tropical Diseases","authors":"Ana Flávia dos Santos Fuzaro, Carolina Sousa Ponciano, J. C. Barros, Richard M. Grazul, Mauro Vieira de Almeida, Eloah Pereira Ávila","doi":"10.17807/orbital.v14i4.16374","DOIUrl":"https://doi.org/10.17807/orbital.v14i4.16374","url":null,"abstract":"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.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2022-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44238365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-12-27DOI: 10.17807/orbital.v14i4.17652
Danilo Rodrigues De Souza, Marcelo Galdino, L. D. S. Lima
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-1 and the second of 0.01601 min-1. Toxicity bioassays were performed with the aid of Artemia salina, determining a 50% lethal concentration of 4.45 x 10-4 molL-1. 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.
{"title":"Determination of the Heterogeneous Photodegradation Velocity Constant of Sodium Diclofenac with the Evaluation of Residual Toxicity in Artemia salina","authors":"Danilo Rodrigues De Souza, Marcelo Galdino, L. D. S. Lima","doi":"10.17807/orbital.v14i4.17652","DOIUrl":"https://doi.org/10.17807/orbital.v14i4.17652","url":null,"abstract":"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-1 and the second of 0.01601 min-1. Toxicity bioassays were performed with the aid of Artemia salina, determining a 50% lethal concentration of 4.45 x 10-4 molL-1. 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.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2022-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45155785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-12-26DOI: 10.17807/orbital.v14i4.15958
Baeamee Phungpis, P. Noppawan, Kanokkan Worawut
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 (KMnO4) in a basic ionic liquid of 1-butyl-3-methylimidazolium hydroxide ([Bmim]OH) as greener medium. The selective oxidation of α-hydroxy ketone compounds together with primary and secondary alcohols in the presence of KMnO4 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, KMnO4 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%.
{"title":"Basic Ionic Liquid [Bmim]OH as Efficient Greener Medium for the Oxidation α-Hydroxy Ketone Compounds and Alcohols to Carbonyl Compounds with Potassium Permanganate","authors":"Baeamee Phungpis, P. Noppawan, Kanokkan Worawut","doi":"10.17807/orbital.v14i4.15958","DOIUrl":"https://doi.org/10.17807/orbital.v14i4.15958","url":null,"abstract":"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 (KMnO4) in a basic ionic liquid of 1-butyl-3-methylimidazolium hydroxide ([Bmim]OH) as greener medium. The selective oxidation of α-hydroxy ketone compounds together with primary and secondary alcohols in the presence of KMnO4 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, KMnO4 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%.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2022-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45255635","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-10-07DOI: 10.17807/orbital.v14i3.16600
Gardênia Barbosa Carrijo Rodrigues, C. Fernandes, S. M. L. O. Marcionilio, Vitor de Paula Castro, Carmen Magaly Alvarez, R. H. Pires, M. B. Santiago, R. Pedroso, C. Martins, M. Miranda
Fungal opportunistic infections have increased in recent decades due to the increase in the immunosuppressed patients and the indiscriminate use of antifungals. In Brazil, a country with the greatest biodiversity in the world, studies that seek new antifungals from natural sources have been stimulated. Protium ovatum Engl., belongs to the Burseraceae family and is a shrub tree found mainly in Brazil, in the Cerrado biome, and has medicinal, food and aromatic uses. This study aims to investigate the chemical composition and the anti-Malassezia furfur and anticandidal activities of essential oils (EOs) from Protium ovatum ripe fruit (RF-EO) and unripe fruit (UF-EO). The EOs antifungal activities were determined by microdilution broth methodology. GC-FID and GC-MS analyses showed that limonene, α-pinene and myrcene were the major components of both EOs. MIC values of RF-EO and UF-EO against M. furfur were 375 and 1500 µg/mL, respectively. RF-EO exhibited MIC values between 62.5 and 250 µg/mL while UF-EO was slightly active (> 1000 µg/mL) against Candida species. In addition, RF-EO showed antibiofilm activity against Candida species and was not toxic to C. elegans larvae. This study suggests that EOs from P. ovatum could be an alternative therapeutic option for infectious diseases caused by M. furfur and Candida species.
{"title":"Antifungal Activities of Essential Oils from Protium ovatum Engl. Against Malassezia furfur and Candida Species","authors":"Gardênia Barbosa Carrijo Rodrigues, C. Fernandes, S. M. L. O. Marcionilio, Vitor de Paula Castro, Carmen Magaly Alvarez, R. H. Pires, M. B. Santiago, R. Pedroso, C. Martins, M. Miranda","doi":"10.17807/orbital.v14i3.16600","DOIUrl":"https://doi.org/10.17807/orbital.v14i3.16600","url":null,"abstract":"Fungal opportunistic infections have increased in recent decades due to the increase in the immunosuppressed patients and the indiscriminate use of antifungals. In Brazil, a country with the greatest biodiversity in the world, studies that seek new antifungals from natural sources have been stimulated. Protium ovatum Engl., belongs to the Burseraceae family and is a shrub tree found mainly in Brazil, in the Cerrado biome, and has medicinal, food and aromatic uses. This study aims to investigate the chemical composition and the anti-Malassezia furfur and anticandidal activities of essential oils (EOs) from Protium ovatum ripe fruit (RF-EO) and unripe fruit (UF-EO). The EOs antifungal activities were determined by microdilution broth methodology. GC-FID and GC-MS analyses showed that limonene, α-pinene and myrcene were the major components of both EOs. MIC values of RF-EO and UF-EO against M. furfur were 375 and 1500 µg/mL, respectively. RF-EO exhibited MIC values between 62.5 and 250 µg/mL while UF-EO was slightly active (> 1000 µg/mL) against Candida species. In addition, RF-EO showed antibiofilm activity against Candida species and was not toxic to C. elegans larvae. This study suggests that EOs from P. ovatum could be an alternative therapeutic option for infectious diseases caused by M. furfur and Candida species.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2022-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45548437","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-10-05DOI: 10.17807/orbital.v14i3.16659
B. G. Oliveira
Throughout the years, the evolution in the works involving hydrogen bond based on the direct determination of the interaction energy has become limited in order to characterize the electronic nature and interaction strength of the intermolecular system. Through a quantum mechanical formalism, the electronic partitioning has been considered a modernizing methodology in the studies of intermolecular interactions, unveil it at the light of electrostatic, Exchange, dispersion and induction contributions.
{"title":"The Quantum Electronic Partitioning as Modernization in the Studies of the Intermolecular Interactions","authors":"B. G. Oliveira","doi":"10.17807/orbital.v14i3.16659","DOIUrl":"https://doi.org/10.17807/orbital.v14i3.16659","url":null,"abstract":"Throughout the years, the evolution in the works involving hydrogen bond based on the direct determination of the interaction energy has become limited in order to characterize the electronic nature and interaction strength of the intermolecular system. Through a quantum mechanical formalism, the electronic partitioning has been considered a modernizing methodology in the studies of intermolecular interactions, unveil it at the light of electrostatic, Exchange, dispersion and induction contributions.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2022-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47328993","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-10-03DOI: 10.17807/orbital.v14i3.15597
F. Passamani, Isadora Auróra Guerra, P. Filgueiras, B. A. Santos, A. S. Gonçalves
Human exposure to ultraviolet (UV) radiation leads photochemical excitation processes in the skin, causing problems to human health. The use of photoprotectors helps to minimize these intrinsic hazards. Benzophenone molecules stand out for the absorption of energy in the UVA and UVB range and structural changes in these, it is an area of interest to obtain safer and more effective molecules. This work applied the full factorial design methodology 24 in an investigation by molecular modeling using semi-empirical method PM7, in order to evaluate the impact generated on the decrease of the energy GAP with the insertion of OH (level +) and H (level –-). The results showed unfavorable and favorable contributions between interactions and in the main effect, and the compounds disubstituted in ortho and para position for the same aromatic ring showed a better percentage of contribution, indicating that these conditions are relevant for greater reactivity compared to the others. Thus, we conclude that the use of the experimental planning methodology is an ally in obtaining information for planning new protective filtersmore stable and safe.
{"title":"The Use of Factorial Planning in the Investigation of Structural Electronics Property for the Rational Design of Benzophenone Derivatives","authors":"F. Passamani, Isadora Auróra Guerra, P. Filgueiras, B. A. Santos, A. S. Gonçalves","doi":"10.17807/orbital.v14i3.15597","DOIUrl":"https://doi.org/10.17807/orbital.v14i3.15597","url":null,"abstract":"Human exposure to ultraviolet (UV) radiation leads photochemical excitation processes in the skin, causing problems to human health. The use of photoprotectors helps to minimize these intrinsic hazards. Benzophenone molecules stand out for the absorption of energy in the UVA and UVB range and structural changes in these, it is an area of interest to obtain safer and more effective molecules. This work applied the full factorial design methodology 24 in an investigation by molecular modeling using semi-empirical method PM7, in order to evaluate the impact generated on the decrease of the energy GAP with the insertion of OH (level +) and H (level –-). The results showed unfavorable and favorable contributions between interactions and in the main effect, and the compounds disubstituted in ortho and para position for the same aromatic ring showed a better percentage of contribution, indicating that these conditions are relevant for greater reactivity compared to the others. Thus, we conclude that the use of the experimental planning methodology is an ally in obtaining information for planning new protective filtersmore stable and safe.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2022-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43295914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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