Zakaria El Merzouki, Elhassan Benhsin, Mohammed Cherraj
With the aim of improving and investigating magnetocaloric insights for spintronic applications, we investigated the electronic structure of Cr-doped AlSb compounds via first-principles calculations using the KKR-CPA-DFT method. Here, we investigated the stability of alloy materials as a function of magnetic contamination. A stable semimetallic ferromagnetic phase can be obtained by introducing the Cr element into AlSb, which is inherent in nonmagnetic semiconductors. The total magnetic moment of the doped material changes from 0.1167 μB to 0.716 μB for 4% and 25% Cr, respectively. Curie temperature changed to 740 K at 25% Cr concentration. KEY WORDS: Magnetic materials, Semiconductor, Alloys, Impurities Bull. Chem. Soc. Ethiop. 2024, 38(2), 297-304. DOI: https://dx.doi.org/10.4314/bcse.v38i2.2
{"title":"Exploring the effect of chromium doping on electronic properties, half-metallic and ferromagnetism on AlSb DMS compound through first-principles calculations","authors":"Zakaria El Merzouki, Elhassan Benhsin, Mohammed Cherraj","doi":"10.4314/bcse.v38i2.2","DOIUrl":"https://doi.org/10.4314/bcse.v38i2.2","url":null,"abstract":"With the aim of improving and investigating magnetocaloric insights for spintronic applications, we investigated the electronic structure of Cr-doped AlSb compounds via first-principles calculations using the KKR-CPA-DFT method. Here, we investigated the stability of alloy materials as a function of magnetic contamination. A stable semimetallic ferromagnetic phase can be obtained by introducing the Cr element into AlSb, which is inherent in nonmagnetic semiconductors. The total magnetic moment of the doped material changes from 0.1167 μB to 0.716 μB for 4% and 25% Cr, respectively. Curie temperature changed to 740 K at 25% Cr concentration. \u0000KEY WORDS: Magnetic materials, Semiconductor, Alloys, Impurities \u0000Bull. Chem. Soc. Ethiop. 2024, 38(2), 297-304. \u0000DOI: https://dx.doi.org/10.4314/bcse.v38i2.2 ","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139604585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rania H. Taha, Nowarah J Almutlq, Tarek A. Seaf Elnasr, Mutairah S. Alshammari, Sabrein H. Mohamed, Shaimaa M.N. Moustafa
The current research focused on the Schiff base ligand (S,E)-2-((2-hydroxy-3-methoxy- benzylidene)amino)-3-(1H-imidazol-4-yl)propanoic acid which synthesis by reacting L-histidine and 2-hydroxy-3-methoxy-benzaldehyde. Its complexes with Ce(III) and Fe(III) both in bulk and nano size were also synthesized. The ligand and its metal complexes were characterized by various physicochemical methods such as FT-IR, 1H NMR, 13C NMR, electronic spectra, XRD, TGA, and SEM. The synthesized ligand and its metal complexes were screened against different fungi. It was found from the results that the cerium nano complex shows a potent antifungal activity for indoor uses as wallpapers. KEY WORDS: Schiff base ligands, Nano complexes, Ce nano complexes, Wallpapers Bull. Chem. Soc. Ethiop. 2024, 38(2), 365-383. DOI: https://dx.doi.org/10.4314/bcse.v38i2.7
{"title":"Ce and Fe complexes as potent antifungal agents for wallpapers","authors":"Rania H. Taha, Nowarah J Almutlq, Tarek A. Seaf Elnasr, Mutairah S. Alshammari, Sabrein H. Mohamed, Shaimaa M.N. Moustafa","doi":"10.4314/bcse.v38i2.7","DOIUrl":"https://doi.org/10.4314/bcse.v38i2.7","url":null,"abstract":"The current research focused on the Schiff base ligand (S,E)-2-((2-hydroxy-3-methoxy- benzylidene)amino)-3-(1H-imidazol-4-yl)propanoic acid which synthesis by reacting L-histidine and 2-hydroxy-3-methoxy-benzaldehyde. Its complexes with Ce(III) and Fe(III) both in bulk and nano size were also synthesized. The ligand and its metal complexes were characterized by various physicochemical methods such as FT-IR, 1H NMR, 13C NMR, electronic spectra, XRD, TGA, and SEM. The synthesized ligand and its metal complexes were screened against different fungi. It was found from the results that the cerium nano complex shows a potent antifungal activity for indoor uses as wallpapers. \u0000KEY WORDS: Schiff base ligands, Nano complexes, Ce nano complexes, Wallpapers \u0000Bull. Chem. Soc. Ethiop. 2024, 38(2), 365-383. \u0000DOI: https://dx.doi.org/10.4314/bcse.v38i2.7","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139604883","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Haewon Byeon, V. Puvana Devi, P. Peter Anandkumar, Ashwini Balakumar, S. Bharathi Raja, D. Prince Sahaya Sudherson, J. Sunil
The hydrothermal approach was utilized to prepare SnO2 and rGO-SnO2 composite, and its physicochemical properties and corrosion resistance application are examined in this study. The results suggest that the SnO2, rGO-SnO2 composite exhibits a well-defined and uniform morphology, with SnO2 NPs homogeneously distributed and anchored on the rGO. XRD analysis confirms the crystalline tetragonal structure with 19.1 nm and 20.8 crystalline size. Further, the corrosion resistance application of the rGO-SnO2 composite is evaluated through electrochemical measurements, such as potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The composite-coated substrate is subjected to NaCl electrolyte using a Zn plate. The corrosion performance is compared with that of bare Sn and rGO-SnO2 counterparts to assess the synergistic effect of the composite which exhibits enhanced anticorrosion properties. The synergistic effect of Sn and rGO in the composite offers superior corrosion resistance, making it a promising material for various corrosion-prone applications. Overall, the findings contribute to developing novel and effective strategies for combating corrosion, ensuring the durability and reliability of materials in diverse industrial environments. KEY WORDS: Sn-rGO composite, Tafel plot, Corrosion protection, Surface analysis, Synergistic effect Bull. Chem. Soc. Ethiop. 2024, 38(2), 445-456. DOI: https://dx.doi.org/10.4314/bcse.v38i2.12
{"title":"Fabrication of and corrosion prevention mechanisms of tin oxide (SnO2) decorated reduced graphene oxide (rGO) for anodic protection of Zn metal surfaces","authors":"Haewon Byeon, V. Puvana Devi, P. Peter Anandkumar, Ashwini Balakumar, S. Bharathi Raja, D. Prince Sahaya Sudherson, J. Sunil","doi":"10.4314/bcse.v38i2.12","DOIUrl":"https://doi.org/10.4314/bcse.v38i2.12","url":null,"abstract":"The hydrothermal approach was utilized to prepare SnO2 and rGO-SnO2 composite, and its physicochemical properties and corrosion resistance application are examined in this study. The results suggest that the SnO2, rGO-SnO2 composite exhibits a well-defined and uniform morphology, with SnO2 NPs homogeneously distributed and anchored on the rGO. XRD analysis confirms the crystalline tetragonal structure with 19.1 nm and 20.8 crystalline size. Further, the corrosion resistance application of the rGO-SnO2 composite is evaluated through electrochemical measurements, such as potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The composite-coated substrate is subjected to NaCl electrolyte using a Zn plate. The corrosion performance is compared with that of bare Sn and rGO-SnO2 counterparts to assess the synergistic effect of the composite which exhibits enhanced anticorrosion properties. The synergistic effect of Sn and rGO in the composite offers superior corrosion resistance, making it a promising material for various corrosion-prone applications. Overall, the findings contribute to developing novel and effective strategies for combating corrosion, ensuring the durability and reliability of materials in diverse industrial environments. \u0000KEY WORDS: Sn-rGO composite, Tafel plot, Corrosion protection, Surface analysis, Synergistic effect \u0000Bull. Chem. Soc. Ethiop. 2024, 38(2), 445-456. \u0000DOI: https://dx.doi.org/10.4314/bcse.v38i2.12","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139604997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Post-harvest insects are among the significant problems in the agricultural sector. The most accessible tools available for managing post-harvest arthropod-pests are fumigants because of the convenience of their applications and fast action in disinfecting. This study aimed to examine the fumigant toxicity of essential oil (EO) against maize weevil and identify the specific fumigants among the major components. The EO was extracted from aerial part of Chrysanthemum parthenium L. using Clevenger apparatus and was tested for fumigant toxicity. GC-MS was used to determine the chemical composition of EO. The major components were identified and screened virtually using Auto dock vina 1.2. in PyRx 0.8 platform. Dm AChE PDB ID: 6XYY was used as a target for molecular docking and malathion and pirimiphusmethyl were used as a reference for comparison. From the results of binding affinities, most of the major EO components showed better fumigant activity than the reference fumigants. More specifically 1,6-dioxaspiro[4,4]non-ene, b-farensen, bornyl-tiglate, g-terpinene, p-cymene, bornyl-acetate, bornyl-isovalerate, terpinen-4-ol, trans-chrysanthenyl-acetate and a-phellandrene were found to be effective fumigants against maize weevil. The above findings suggest that the EO of the aerial part of C. parthenium can be a potential candidate for the development of novel natural fumigants for stored products. KEY WORDS: Essential oil, Fumigants, Insecticides, Binding affinity, Maize weevil Bull. Chem. Soc. Ethiop. 2024, 38(2), 457-472. DOI: https://dx.doi.org/10.4314/bcse.v38i2.13
收获后昆虫是农业部门的重大问题之一。管理收获后节肢动物害虫的最便捷工具是熏蒸剂，因为熏蒸剂使用方便，消毒作用迅速。本研究旨在研究精油（EO）对玉米象鼻虫的熏蒸毒性，并确定主要成分中的特定熏蒸剂。使用 Clevenger 仪器从 Chrysanthemum parthenium L. 的气生部分提取了精油，并进行了熏蒸毒性测试。使用气相色谱-质谱测定环氧乙烷的化学成分。在 PyRx 0.8 平台上使用 Auto dock vina 1.2 对主要成分进行了鉴定和虚拟筛选。Dm AChE PDB ID: 6XYY 被用作分子对接的目标，马拉硫磷和甲基吡虫啉被用作比较的参照物。从结合亲和力的结果来看，大多数主要环氧乙烷成分的熏蒸活性都优于参考熏蒸剂。更具体地说，1,6-二氧杂螺[4,4]壬烯、b-伐伦森、惕各酸硼酯、g-萜品烯、对-千金烯、乙酸硼酯、异戊酸硼酯、萜品烯-4-醇、反式-菊甾烯基乙酸酯和 a-黄柏烯被认为是有效的玉米象鼻虫熏蒸剂。上述研究结果表明，半夏的气生部分的精油可以作为一种潜在的候选物质，用于开发新型的贮藏产品天然熏蒸剂。关键词：精油、熏蒸剂、杀虫剂、结合亲和力、玉米象鼻虫 Bull.Chem.Soc.2024, 38(2), 457-472. DOI: https://dx.doi.org/10.4314/bcse.v38i2.13
{"title":"Efficacy of fumigant compounds from essential oil of feverfew (Chrysanthemum parthenium L.) against maize weevil (Sitophilus zeamais Mots.): Fumigant toxicity test and in-silico study","authors":"Fekade Beshah Tessema, Aweke Mulu Belachew, Yilma Hunde Gonfa, Tilahun Belayneh Asfaw, Zelalem Gizachew Admassie, Archana Bachheti, Rakesh Kumar Bachheti, Mesfin Getachew Tadesse","doi":"10.4314/bcse.v38i2.13","DOIUrl":"https://doi.org/10.4314/bcse.v38i2.13","url":null,"abstract":"Post-harvest insects are among the significant problems in the agricultural sector. The most accessible tools available for managing post-harvest arthropod-pests are fumigants because of the convenience of their applications and fast action in disinfecting. This study aimed to examine the fumigant toxicity of essential oil (EO) against maize weevil and identify the specific fumigants among the major components. The EO was extracted from aerial part of Chrysanthemum parthenium L. using Clevenger apparatus and was tested for fumigant toxicity. GC-MS was used to determine the chemical composition of EO. The major components were identified and screened virtually using Auto dock vina 1.2. in PyRx 0.8 platform. Dm AChE PDB ID: 6XYY was used as a target for molecular docking and malathion and pirimiphusmethyl were used as a reference for comparison. From the results of binding affinities, most of the major EO components showed better fumigant activity than the reference fumigants. More specifically 1,6-dioxaspiro[4,4]non-ene, b-farensen, bornyl-tiglate, g-terpinene, p-cymene, bornyl-acetate, bornyl-isovalerate, terpinen-4-ol, trans-chrysanthenyl-acetate and a-phellandrene were found to be effective fumigants against maize weevil. The above findings suggest that the EO of the aerial part of C. parthenium can be a potential candidate for the development of novel natural fumigants for stored products. \u0000KEY WORDS: Essential oil, Fumigants, Insecticides, Binding affinity, Maize weevil \u0000Bull. Chem. Soc. Ethiop. 2024, 38(2), 457-472. \u0000DOI: https://dx.doi.org/10.4314/bcse.v38i2.13","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139604256","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Haewon Byeon, V. S. Sreenivasan, Amaravadi Rama Krishna, Charudatta P. Thosar, Shrikant B. Randhavane, Deepak Singh Baghel, J. Sunil
In this investigation, zinc oxide nanoparticles were synthesised using a straightforward microwave-assisted technique. Results showed that the synthesised nanoparticles were hexagonal wurtzite ZnO-nanoparticles with a crystallite size of 6.76 nm, as determined by physio-chemical methods. It reveals, at varying magnifications, the irregularly aggregated, spherically shaped sponge-like structure. Using Fourier transform infrared spectroscopy, corresponding functional groups on ZnO surfaces have been observed. According to absorption measurements, the direct optical bandgap is around 3.29 eV. The photoluminescence spectra may be used to detect crystal defects in the ZnO lattice by looking for red emission and blue band edge emission. An investigation into the anticorrosion capabilities of zinc oxide nanoparticles was conducted, which revealed that the particles have beneficial characteristics when coated with magnesium (Mg) substrates. These materials are evaluated for corrosive resistance with and without a protective coating. Results show that coating significantly increased the protection rate under different electrolyte conditions. Compared to bare Mg plate, the charge transfer resistance Rct was increased when ZnO nanoparticles were coated. KEY WORDS: Zinc oxide nanoparticle, Microwave irradiation, Corrosion resistance, magnesium alloy Bull. Chem. Soc. Ethiop. 2024, 38(2), 417-430. DOI: https://dx.doi.org/10.4314/bcse.v38i2.10
{"title":"Employing zinc oxide nanoparticle coating as a corrosion inhibitor for magnesium alloys in distinct aqueous electrolyte","authors":"Haewon Byeon, V. S. Sreenivasan, Amaravadi Rama Krishna, Charudatta P. Thosar, Shrikant B. Randhavane, Deepak Singh Baghel, J. Sunil","doi":"10.4314/bcse.v38i2.10","DOIUrl":"https://doi.org/10.4314/bcse.v38i2.10","url":null,"abstract":"In this investigation, zinc oxide nanoparticles were synthesised using a straightforward microwave-assisted technique. Results showed that the synthesised nanoparticles were hexagonal wurtzite ZnO-nanoparticles with a crystallite size of 6.76 nm, as determined by physio-chemical methods. It reveals, at varying magnifications, the irregularly aggregated, spherically shaped sponge-like structure. Using Fourier transform infrared spectroscopy, corresponding functional groups on ZnO surfaces have been observed. According to absorption measurements, the direct optical bandgap is around 3.29 eV. The photoluminescence spectra may be used to detect crystal defects in the ZnO lattice by looking for red emission and blue band edge emission. An investigation into the anticorrosion capabilities of zinc oxide nanoparticles was conducted, which revealed that the particles have beneficial characteristics when coated with magnesium (Mg) substrates. These materials are evaluated for corrosive resistance with and without a protective coating. Results show that coating significantly increased the protection rate under different electrolyte conditions. Compared to bare Mg plate, the charge transfer resistance Rct was increased when ZnO nanoparticles were coated. \u0000KEY WORDS: Zinc oxide nanoparticle, Microwave irradiation, Corrosion resistance, magnesium alloy \u0000Bull. Chem. Soc. Ethiop. 2024, 38(2), 417-430. \u0000DOI: https://dx.doi.org/10.4314/bcse.v38i2.10","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139604677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Samy M. El-Megharbel, Safa H. Qahl, Khaled Althobaiti, Eman H. Al-Thubaiti, Reham Z. Hamza
Curcumin (Cur) metal complexes of Mg(II), Ca(II), Cu(II), Cr(III), and Se(IV) were prepared and characterized using elemental analysis, molar conductance, IR, UV-spectra, 1H NMR, SEM, TEM, and X-ray diffraction. The very low values of molar conductance confirm that Cl- ions are absent inside or outside the chelation sphere confirming their non-electrolytic nature, while for Cr(III) Cur is high compared to other curcumin complexes, confirming that Cl- ions are inside the complexation sphere. Based on IR and electronic spectra, the Cur C=O group in enol form chelated to Mg(II), Ca(II), Cu(II), Cr(III), and tetravalent metal (Se). The surface morphology of the curcumin chelates showed an increase in particle size and irregular grains shaped with an elongated morphology. Transmission electron microscopy revealed that the Cur chelates have spherical black spots like shape with a particle size of 72.21-88.75 nm, 34.89-57.33 nm, and 80.71-100 nm for Cu(II), Zn(II), and Se(IV) Cur respectively. X–ray powder diffraction patterns for Cu(II) Cur complexes showed particle size within 70-90 nm; the antioxidant activities of Cur and its metal complexes were assessed. Results showed that the Cur complexes with Cr, Mg, Ca, Cu, or Se showed potent antioxidant activities. Further studies could evaluate the potency of these complexes to elevate the antioxidant defense system and enhance body functions against degenerative diseases, such as aging, Alzheimer's disease, and viral diseases. KEY WORDS: Curcumin, Mg/Cur, Cu/Cur, Se/Cur, Electronic spectra, Antioxidant, Oxidative stress Bull. Chem. Soc. Ethiop. 2024, 38(2), 347-363. DOI: https://dx.doi.org/10.4314/bcse.v38i2.6
利用元素分析、摩尔电导、红外光谱、紫外光谱、1H NMR、扫描电镜、透射电镜和 X 射线衍射法制备并表征了 Mg(II)、Ca(II)、Cu(II)、Cr(III) 和 Se(IV) 的姜黄素（Cur）金属配合物。摩尔电导值非常低，证明螯合球内或螯合球外不存在 Cl- 离子，这证实了它们的非电解性质；而与其他姜黄素复合物相比，Cr(III) 的摩尔电导值较高，这证实 Cl- 离子在螯合球内。根据红外光谱和电子能谱，Cur C=O 团以烯醇形式与 Mg(II)、Ca(II)、Cu(II)、Cr(III) 和四价金属（Se）螯合。姜黄素螯合物的表面形态显示出粒径增大和不规则颗粒的拉长形态。透射电子显微镜显示，姜黄素螯合物呈球形黑点状，Cu(II)、Zn(II) 和 Se(IV) Cur 的粒径分别为 72.21-88.75 nm、34.89-57.33 nm 和 80.71-100 nm。Cu(II) Cur 复合物的 X 射线粉末衍射图显示其粒径在 70-90 nm 之间；评估了 Cur 及其金属复合物的抗氧化活性。结果表明，Cur 与 Cr、Mg、Ca、Cu 或 Se 的配合物具有很强的抗氧化活性。进一步的研究可以评估这些复合物在提高抗氧化防御系统和增强机体功能以抵抗衰老、老年痴呆症和病毒性疾病等退化性疾病方面的功效。关键词：姜黄素、镁/姜黄素、铜/姜黄素、硒/姜黄素、电子能谱、抗氧化剂、氧化应激 Bull.Chem.Soc.2024, 38(2), 347-363. DOI: https://dx.doi.org/10.4314/bcse.v38i2.6
{"title":"Antioxidant novel activities of curcumin complexes with Mg(II), Ca(II), Cu(II), Cr(III) and Se(IV) metal ions: synthesis and spectral studies","authors":"Samy M. El-Megharbel, Safa H. Qahl, Khaled Althobaiti, Eman H. Al-Thubaiti, Reham Z. Hamza","doi":"10.4314/bcse.v38i2.6","DOIUrl":"https://doi.org/10.4314/bcse.v38i2.6","url":null,"abstract":"Curcumin (Cur) metal complexes of Mg(II), Ca(II), Cu(II), Cr(III), and Se(IV) were prepared and characterized using elemental analysis, molar conductance, IR, UV-spectra, 1H NMR, SEM, TEM, and X-ray diffraction. The very low values of molar conductance confirm that Cl- ions are absent inside or outside the chelation sphere confirming their non-electrolytic nature, while for Cr(III) Cur is high compared to other curcumin complexes, confirming that Cl- ions are inside the complexation sphere. Based on IR and electronic spectra, the Cur C=O group in enol form chelated to Mg(II), Ca(II), Cu(II), Cr(III), and tetravalent metal (Se). The surface morphology of the curcumin chelates showed an increase in particle size and irregular grains shaped with an elongated morphology. Transmission electron microscopy revealed that the Cur chelates have spherical black spots like shape with a particle size of 72.21-88.75 nm, 34.89-57.33 nm, and 80.71-100 nm for Cu(II), Zn(II), and Se(IV) Cur respectively. X–ray powder diffraction patterns for Cu(II) Cur complexes showed particle size within 70-90 nm; the antioxidant activities of Cur and its metal complexes were assessed. Results showed that the Cur complexes with Cr, Mg, Ca, Cu, or Se showed potent antioxidant activities. Further studies could evaluate the potency of these complexes to elevate the antioxidant defense system and enhance body functions against degenerative diseases, such as aging, Alzheimer's disease, and viral diseases. \u0000KEY WORDS: Curcumin, Mg/Cur, Cu/Cur, Se/Cur, Electronic spectra, Antioxidant, Oxidative stress \u0000Bull. Chem. Soc. Ethiop. 2024, 38(2), 347-363. \u0000DOI: https://dx.doi.org/10.4314/bcse.v38i2.6","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139603292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Arwa Alrooqi, Amal A. Alshehri, Zahra M. Al-Amshany, Laila M. Al-Harbi, Tariq A. Altalhi, M. S. Refat, A. A. Atta, Gaber A. M. Mersal, A. M. Hassanien, Kareem A. Asla
This work shows the structural, thermogravimetric, optical, and electrochemical properties of boron subphthalocyanine chloride (B-subPc-Cl) as organic electronic material. The Fullprof Suite program and Rietveld analysis were used to refine and index the crystal structure of B-subPc-Cl. The thermogravimetric analysis (TGA) and the differential thermogravimetric analysis (dTG) were used to study the kinetic thermogravimetric factors using the Horowitz-Metzger's and Coats-Redfern methods. The absorption spectra of B-subPc-Cl contain two strong absorption bands (Soret-like band and Q-like band). The oscillator strength and electrical dipole strength were estimated by using a Gaussian fitting of the molar absorptivity (εmolar) of the B-subPc-Cl. The HOMO-LUMO and the band gap of B-subPc-Cl were calculated by using cyclic voltammetry measurement. Details of the UV-Vis –NIR absorption spectra and optical band gap for B-subPc-Cl are also provided. Density-functional theory (DFT) method has been utilized to obtain geometrically optimized structure for the studied compound. The theoretical calculations agreed with the experimental results. The obtained results point out the prospects of B-subPc-Cl for the organic electronic applications. KEY WORDS: Subphthalocyanine, Optical properties, TGA, Cyclic voltammetry, DFT method Bull. Chem. Soc. Ethiop. 2024, 38(2), 527-538. DOI: https://dx.doi.org/10.4314/bcse.v38i2.19
{"title":"Spectroscopic, physicochemical characterizations and photonics applications on boron subphthalocyanine chloride as organic electronics","authors":"Arwa Alrooqi, Amal A. Alshehri, Zahra M. Al-Amshany, Laila M. Al-Harbi, Tariq A. Altalhi, M. S. Refat, A. A. Atta, Gaber A. M. Mersal, A. M. Hassanien, Kareem A. Asla","doi":"10.4314/bcse.v38i2.19","DOIUrl":"https://doi.org/10.4314/bcse.v38i2.19","url":null,"abstract":"This work shows the structural, thermogravimetric, optical, and electrochemical properties of boron subphthalocyanine chloride (B-subPc-Cl) as organic electronic material. The Fullprof Suite program and Rietveld analysis were used to refine and index the crystal structure of B-subPc-Cl. The thermogravimetric analysis (TGA) and the differential thermogravimetric analysis (dTG) were used to study the kinetic thermogravimetric factors using the Horowitz-Metzger's and Coats-Redfern methods. The absorption spectra of B-subPc-Cl contain two strong absorption bands (Soret-like band and Q-like band). The oscillator strength and electrical dipole strength were estimated by using a Gaussian fitting of the molar absorptivity (εmolar) of the B-subPc-Cl. The HOMO-LUMO and the band gap of B-subPc-Cl were calculated by using cyclic voltammetry measurement. Details of the UV-Vis –NIR absorption spectra and optical band gap for B-subPc-Cl are also provided. Density-functional theory (DFT) method has been utilized to obtain geometrically optimized structure for the studied compound. The theoretical calculations agreed with the experimental results. The obtained results point out the prospects of B-subPc-Cl for the organic electronic applications. \u0000KEY WORDS: Subphthalocyanine, Optical properties, TGA, Cyclic voltammetry, DFT method \u0000Bull. Chem. Soc. Ethiop. 2024, 38(2), 527-538. \u0000DOI: https://dx.doi.org/10.4314/bcse.v38i2.19 \u0000 ","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139603356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
W. Derafa, Nadia A.A. Elkanzi, Ali M. Ali, A. Abdou
New 2-[(4-[(4-methylphenyl)sulfonothioyl)methylene]aminobenzoic acid ligand-Co(II), Ni(II), and Cu(II) complexes are synthesized and characterized in this article. Elemental analysis, mass spectroscopy, conductivity tests, magnetic susceptibility, Fourier transform infrared spectroscopy, thermogravimetric analysis, electronic absorption spectroscopy, and density functional theory calculations were used to determine the coordination mode, and geometry of the synthesized compounds. The Schiff-base ligand was shown to be mono-negatively charged and coordinate to metal ions in a bi-dentate mode through azomethine nitrogen (-CH=N-) and carboxylic Oxygen (-COOH). Density functional theory (DFT) calculations were performed in addition to the experimental data to assess the most probable structures of the complexes. In addition, the biological activities of these compounds were evaluated by in vitro antibacterial and antifungal assays. These novel Co(II), Ni(II), and Cu(II) compounds were shown to be active against a wide variety of microorganisms, including Gram-positive and Gram-negative bacteria, as well as fungi. Following that, molecular docking was used to analyze the complexes' interactions with bacterial proteins, validating the therapeutic potential of the metal-containing compounds. KEY WORDS: Metal complexes, Schiff-base, DFT, Antibacterial, Antifungal, Molecular docking Bull. Chem. Soc. Ethiop. 2024, 38(2), 325-346. DOI: https://dx.doi.org/10.4314/bcse.v38i2.5
{"title":"Three Co(II), Ni(II) and Cu(II) Schiff base complexes incorporating 2-[(4-{[(4-methylphenyl)sulfonothioyl]oxy}phenyl)methylene] amino}benzoic acid: Synthesis, structural, dft, biological and molecular docking investigation","authors":"W. Derafa, Nadia A.A. Elkanzi, Ali M. Ali, A. Abdou","doi":"10.4314/bcse.v38i2.5","DOIUrl":"https://doi.org/10.4314/bcse.v38i2.5","url":null,"abstract":"New 2-[(4-[(4-methylphenyl)sulfonothioyl)methylene]aminobenzoic acid ligand-Co(II), Ni(II), and Cu(II) complexes are synthesized and characterized in this article. Elemental analysis, mass spectroscopy, conductivity tests, magnetic susceptibility, Fourier transform infrared spectroscopy, thermogravimetric analysis, electronic absorption spectroscopy, and density functional theory calculations were used to determine the coordination mode, and geometry of the synthesized compounds. The Schiff-base ligand was shown to be mono-negatively charged and coordinate to metal ions in a bi-dentate mode through azomethine nitrogen (-CH=N-) and carboxylic Oxygen (-COOH). Density functional theory (DFT) calculations were performed in addition to the experimental data to assess the most probable structures of the complexes. In addition, the biological activities of these compounds were evaluated by in vitro antibacterial and antifungal assays. These novel Co(II), Ni(II), and Cu(II) compounds were shown to be active against a wide variety of microorganisms, including Gram-positive and Gram-negative bacteria, as well as fungi. Following that, molecular docking was used to analyze the complexes' interactions with bacterial proteins, validating the therapeutic potential of the metal-containing compounds. \u0000KEY WORDS: Metal complexes, Schiff-base, DFT, Antibacterial, Antifungal, Molecular docking \u0000Bull. Chem. Soc. Ethiop. 2024, 38(2), 325-346. \u0000DOI: https://dx.doi.org/10.4314/bcse.v38i2.5","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139604640","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Amnah Mohammed Alsuhaibani, M. S. Refat, Abdel Majid A. Adam, Mohamed I. Kobeasy, M. Y. El-Sayed, Kareem A. Asla
This work aims to give computational studies of Mn(II), Co(II), Ni(II) and Cu(II) complexes of gabapentin (Gpn), formulized as [M(Gpn)(H2O)3(Cl)].nH2O complexes (where n = 2-6), using DFT method. They were previously synthesized and characterized. DFT calculations are in good agreement with practical studies. Bond lengths of metal complexes reduced or increased rather than that of ligand due to complexation. Bond angles of complexes predict the octahedral environment around the central metal ions predicting sp3d2 or d2sp3hybridization. The calculated energy parameters are negative indicating stability of metal complexes. The small energy band gap of compounds predicts the higher biological activity and high tendency of electron transfer. The comparable frequencies of theoretical and experimental IR may be attributed to different phases of measurement. The induced fit docking SP G-score of the molecular interactions of drug (Gpn) and its metal(II) complexes show that all investigated compounds have a good interaction towards sertonine receptor 5-HT2C and D2 dopamine receptor proteins. Co(II)-Gpn interacts with active site residues of sertonine receptor 5-HT2C with an excellent dock score of -7.370 kcal/mol and RMSD = 1.581 Å. On the other hand, Ni(II)-Gpn has the best dock score of -6.638 kcal/mol and RMSD = 1.995 Å with D2 dopamine receptor. KEY WORDS: Gabapentin, Transition metals, DFT-method, molecular docking Bull. Chem. Soc. Ethiop. 2024, 38(2), 511-526. DOI: https://dx.doi.org/10.4314/bcse.v38i2.18
{"title":"Geometry optimization and energy parameter calculations using density-functional theory method and molecular docking of anticonvulsant therapeutic metal complexes of gabapentin","authors":"Amnah Mohammed Alsuhaibani, M. S. Refat, Abdel Majid A. Adam, Mohamed I. Kobeasy, M. Y. El-Sayed, Kareem A. Asla","doi":"10.4314/bcse.v38i2.18","DOIUrl":"https://doi.org/10.4314/bcse.v38i2.18","url":null,"abstract":"This work aims to give computational studies of Mn(II), Co(II), Ni(II) and Cu(II) complexes of gabapentin (Gpn), formulized as [M(Gpn)(H2O)3(Cl)].nH2O complexes (where n = 2-6), using DFT method. They were previously synthesized and characterized. DFT calculations are in good agreement with practical studies. Bond lengths of metal complexes reduced or increased rather than that of ligand due to complexation. Bond angles of complexes predict the octahedral environment around the central metal ions predicting sp3d2 or d2sp3hybridization. The calculated energy parameters are negative indicating stability of metal complexes. The small energy band gap of compounds predicts the higher biological activity and high tendency of electron transfer. The comparable frequencies of theoretical and experimental IR may be attributed to different phases of measurement. The induced fit docking SP G-score of the molecular interactions of drug (Gpn) and its metal(II) complexes show that all investigated compounds have a good interaction towards sertonine receptor 5-HT2C and D2 dopamine receptor proteins. Co(II)-Gpn interacts with active site residues of sertonine receptor 5-HT2C with an excellent dock score of -7.370 kcal/mol and RMSD = 1.581 Å. On the other hand, Ni(II)-Gpn has the best dock score of -6.638 kcal/mol and RMSD = 1.995 Å with D2 dopamine receptor. \u0000KEY WORDS: Gabapentin, Transition metals, DFT-method, molecular docking \u0000Bull. Chem. Soc. Ethiop. 2024, 38(2), 511-526. \u0000DOI: https://dx.doi.org/10.4314/bcse.v38i2.18","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139605407","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Vennimalai Rajan, B. Radha Krishnan, C. Mathalai Sundaram
This paper aims to investigate the mechanical and metallurgical properties of magnesium AZ91 composite. Zinc and Aluminium were selected as reinforcement particles in the Magnesium metal matrix composite. The composites 88.5%Mg-9%Al-1.5%Mn-1%Zn, 87.5%Mg-9%Al-2.5%Mn-1%Zn, 86.5%Mg-9%Al-3.5%Mn- 1%Zn, 85.5Mg-9%Al-4.5%Mn-1%Zn, 84.5%Mg-9%Al-5.5%Mn-1%Zn and 83.5%Mg-9%Al-6.5%Mn-1%Zn are prepared through powder metallurgy. The hardness and compressive tests are used to investigate the mechanical properties of the magnesium composite. The results of the mechanical properties indicate that manganese plays a vital role in improving the hardness of the AZ91 composite. The thermogravimetric analysis investigated the weight ratio % at the 400OC. The scanning electron. microscopic analysis was used to investigate the reinforcement particle's bonding level and the defects on the composite. Based on the results, the manganese plays a vital role in improving the mechanical properties of the AZ91 composite. KEY WORDS: Magnesium, Composite, Mechanical properties, Hardness, Compressive, Corrosive behaviour Bull. Chem. Soc. Ethiop. 2024, 38(2), 305-312. DOI: https://dx.doi.org/10.4314/bcse.v38i2.3
{"title":"Investigation and characteristics of AZ91 magnesium metal matrix composite using the powder metallurgy process","authors":"A. Vennimalai Rajan, B. Radha Krishnan, C. Mathalai Sundaram","doi":"10.4314/bcse.v38i2.3","DOIUrl":"https://doi.org/10.4314/bcse.v38i2.3","url":null,"abstract":"This paper aims to investigate the mechanical and metallurgical properties of magnesium AZ91 composite. Zinc and Aluminium were selected as reinforcement particles in the Magnesium metal matrix composite. The composites 88.5%Mg-9%Al-1.5%Mn-1%Zn, 87.5%Mg-9%Al-2.5%Mn-1%Zn, 86.5%Mg-9%Al-3.5%Mn- 1%Zn, 85.5Mg-9%Al-4.5%Mn-1%Zn, 84.5%Mg-9%Al-5.5%Mn-1%Zn and 83.5%Mg-9%Al-6.5%Mn-1%Zn are prepared through powder metallurgy. The hardness and compressive tests are used to investigate the mechanical properties of the magnesium composite. The results of the mechanical properties indicate that manganese plays a vital role in improving the hardness of the AZ91 composite. The thermogravimetric analysis investigated the weight ratio % at the 400OC. The scanning electron. microscopic analysis was used to investigate the reinforcement particle's bonding level and the defects on the composite. Based on the results, the manganese plays a vital role in improving the mechanical properties of the AZ91 composite. \u0000KEY WORDS: Magnesium, Composite, Mechanical properties, Hardness, Compressive, Corrosive behaviour \u0000Bull. Chem. Soc. Ethiop. 2024, 38(2), 305-312. \u0000DOI: https://dx.doi.org/10.4314/bcse.v38i2.3","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139605514","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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