Commercial industries which employ metallurgical extraction, cement manufacturing and fuel cells expulse heavy volumes of fluoride-containing wastewater into the natural environment posing grave threats to public health. In the current study, a locally available plant known as Jamun (Eugenia Jambolana), was used as an adsorbent for fluoride removal from aqueous solutions. Physico-chemical experiments were conducted to reveal the size and surface distribution of natural fluoride adsorption on the adsorbent surface using SEM, XRD, and FT- IR. Effects of different parameters such as solution pH, adsorbent dosage (m), co-ions contact time (t), fluoride concentration, and flow rates were investigated. Additionally, the adsorption efficiency of competing ions like Cl-, NO-3, SO2-4, PO3-4, Ca2+, and Mg2+ and their physiological effects were studied under different solution concentrations ranging from 20 – 200 mg / L at pH 6.90±0.10 for 1 hour. Results showed that the adsorption equilibrium and kinetic data were matched with the isotherm Langmuir model (R2 = 0.98) and Freundlich model (R2 = 0.97). Also, we could conclude that the adsorption process of fluoride using the natural adsorbent resu bivalve shells was an endothermic reaction and resulted in a spontaneous adsorption process. Adsorption kinetic models revealed a swift adsorption rate with minimum and maximum fluoride concentrations as 100 mg / L and 500 mg / L with contact time (t) = 60 minutes at adsorbent dosage (m) = 1 g / L.
{"title":"Efficient fluoride removal from aqueous solution by sorption using natural adsorbent - eugenia jambolana: Equilibrium isotherm analysis and influence of anions","authors":"J. Sumathi, B. Benedict, B. Jebasingh, L. Sheela","doi":"10.3233/mgc-220074","DOIUrl":"https://doi.org/10.3233/mgc-220074","url":null,"abstract":"Commercial industries which employ metallurgical extraction, cement manufacturing and fuel cells expulse heavy volumes of fluoride-containing wastewater into the natural environment posing grave threats to public health. In the current study, a locally available plant known as Jamun (Eugenia Jambolana), was used as an adsorbent for fluoride removal from aqueous solutions. Physico-chemical experiments were conducted to reveal the size and surface distribution of natural fluoride adsorption on the adsorbent surface using SEM, XRD, and FT- IR. Effects of different parameters such as solution pH, adsorbent dosage (m), co-ions contact time (t), fluoride concentration, and flow rates were investigated. Additionally, the adsorption efficiency of competing ions like Cl-, NO-3, SO2-4, PO3-4, Ca2+, and Mg2+ and their physiological effects were studied under different solution concentrations ranging from 20 – 200 mg / L at pH 6.90±0.10 for 1 hour. Results showed that the adsorption equilibrium and kinetic data were matched with the isotherm Langmuir model (R2 = 0.98) and Freundlich model (R2 = 0.97). Also, we could conclude that the adsorption process of fluoride using the natural adsorbent resu bivalve shells was an endothermic reaction and resulted in a spontaneous adsorption process. Adsorption kinetic models revealed a swift adsorption rate with minimum and maximum fluoride concentrations as 100 mg / L and 500 mg / L with contact time (t) = 60 minutes at adsorbent dosage (m) = 1 g / L.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88497505","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}
Natural or synthetic substances can be used to create smart medications, which can enhance cognitive performance in healthy individuals. They are frequently used to boost memory, concentration, creativity, intelligence, and motivation in the fiercely competitive world of today.To achieve optimum results, the drug should be applied to the target site at the appropriate concentration, with as few or no adverse effects as possible due to off-target actions. Recent studies have shown that such drugs, which are often used in chemotherapy, can reduce the level of discomfort cancer patients endure. In this study, metal complexes that can carry silver nanoparticles with electrical and optical properties were formed. This article examines the potential of man-made silver N-heterocyclic complexes as smart drugs. Following the synthesis of new carbene species from the Xthantine compound, metal complexes were produced for this use. The chemical structures of these carbenes and metal complexes were investigated using a variety of methods, including melting point studies, conductivity, 1H-NMR and 13C-NMR, LC-Mass, FT-IR, TGA, and UV-vis spectrophotometry. These metal complexes differ mostly due to their solubility in water. Using the disk diffusion method, the antimicrobial and antibacterial properties of silver(I)-NHC complexes were examined against Gram-positive and Gram-negative bacteria as well as fungi. It has been observed that the antimicrobial activity of 7,9-bis(2-cyanoethyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-9-ium silver(I)bromide compound is high. These data suggest that this compound has strong antibacterial properties.
{"title":"Synthesis methods, characterizations and usage areas of medicinal compounds from THP, and their Ag(I)-NHC complexes, and their antimicrobial efficiencies","authors":"Murat Turkyilmaz, Murat Donmez","doi":"10.3233/mgc-220121","DOIUrl":"https://doi.org/10.3233/mgc-220121","url":null,"abstract":"Natural or synthetic substances can be used to create smart medications, which can enhance cognitive performance in healthy individuals. They are frequently used to boost memory, concentration, creativity, intelligence, and motivation in the fiercely competitive world of today.To achieve optimum results, the drug should be applied to the target site at the appropriate concentration, with as few or no adverse effects as possible due to off-target actions. Recent studies have shown that such drugs, which are often used in chemotherapy, can reduce the level of discomfort cancer patients endure. In this study, metal complexes that can carry silver nanoparticles with electrical and optical properties were formed. This article examines the potential of man-made silver N-heterocyclic complexes as smart drugs. Following the synthesis of new carbene species from the Xthantine compound, metal complexes were produced for this use. The chemical structures of these carbenes and metal complexes were investigated using a variety of methods, including melting point studies, conductivity, 1H-NMR and 13C-NMR, LC-Mass, FT-IR, TGA, and UV-vis spectrophotometry. These metal complexes differ mostly due to their solubility in water. Using the disk diffusion method, the antimicrobial and antibacterial properties of silver(I)-NHC complexes were examined against Gram-positive and Gram-negative bacteria as well as fungi. It has been observed that the antimicrobial activity of 7,9-bis(2-cyanoethyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-9-ium silver(I)bromide compound is high. These data suggest that this compound has strong antibacterial properties.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80300801","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}
An in-situ thermal behavior study was conducted on the metallic tantalum under two conditions. The experimentation was carried out on tantalum pellets which were heated progressively “underwent reaction and under continuous pumping or under controlled monoxide pressure” in a graphite resistance high temperature X-ray diffractometer up to 2300 K. Through the in-situ study, a thermodynamic analysis showed that this involved the formation of Ta2O, Ta2O5 (low temperature modification) and Ta2C likely to be formed between 293 and 2300 K, in agreement with a reaction mechanism that we established to occur in four stages.
{"title":"In situ high-temperature X-Ray diffraction study of tantalum metal","authors":"F. SI-Ahmed, A. Afir, A. Pialoux, Houria Chikh","doi":"10.3233/mgc-220105","DOIUrl":"https://doi.org/10.3233/mgc-220105","url":null,"abstract":"An in-situ thermal behavior study was conducted on the metallic tantalum under two conditions. The experimentation was carried out on tantalum pellets which were heated progressively “underwent reaction and under continuous pumping or under controlled monoxide pressure” in a graphite resistance high temperature X-ray diffractometer up to 2300 K. Through the in-situ study, a thermodynamic analysis showed that this involved the formation of Ta2O, Ta2O5 (low temperature modification) and Ta2C likely to be formed between 293 and 2300 K, in agreement with a reaction mechanism that we established to occur in four stages.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91328000","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}
Sachin Bhardwaj, V. Choudhary, Mamta Pundeer, N. Sharma
New di-and tri- n-butyl tin(IV) hydroxamate complexes of composition [n-Bu2Sn(C6H3(3-NH2)(4-Cl)CONHO)2](I) and [n-Bu3Sn(C6H3(3-NH2)(4-Cl)CONHO)] (II) have been synthesized by the reactions of n-Bu2SnCl2 and n-Bu3SnCl with potassium 3-amino-4-chlorido benzohydroxamate(KHL) in predetermined metal:ligand 1:2 and 1:1 molar ratios respectively in MeOH+THF solvent medium and characterized by physiochemical, spectroscopic (IR,1 H and 13 C NMR) studies and mass spectrometry. The bidentate nature of hydroxamate ligand involving bonding through carbonyl and hydroxamic oxygen atoms (O,O coordination) has been inferred from IR spectra. The distorted octahedral and trigonal bipyramidal geometry around tin for (I) and (II) respectively have tentatively been proposed. The electrochemical behavior of complexes studied by cyclic voltammetric technique has shown two electron tin metal centered reductions. The in vitro antibacterial activity of (I) and (II) assayed against pathogenic gram -ve bacteria E.coli , P.aeruginosa; gram +ve bacteria S.aureus, B.cereus by MIC method has revealed these to be promising antibacterial agents relative to parent ligand.
{"title":"Synthesis, characterization and in vitro antibacterial activity of di- and tri n-butyltin(IV) complexes of 3-amino-4 -chloridobenzohydroxamic acid","authors":"Sachin Bhardwaj, V. Choudhary, Mamta Pundeer, N. Sharma","doi":"10.3233/mgc-220066","DOIUrl":"https://doi.org/10.3233/mgc-220066","url":null,"abstract":" New di-and tri- n-butyl tin(IV) hydroxamate complexes of composition [n-Bu2Sn(C6H3(3-NH2)(4-Cl)CONHO)2](I) and [n-Bu3Sn(C6H3(3-NH2)(4-Cl)CONHO)] (II) have been synthesized by the reactions of n-Bu2SnCl2 and n-Bu3SnCl with potassium 3-amino-4-chlorido benzohydroxamate(KHL) in predetermined metal:ligand 1:2 and 1:1 molar ratios respectively in MeOH+THF solvent medium and characterized by physiochemical, spectroscopic (IR,1 H and 13 C NMR) studies and mass spectrometry. The bidentate nature of hydroxamate ligand involving bonding through carbonyl and hydroxamic oxygen atoms (O,O coordination) has been inferred from IR spectra. The distorted octahedral and trigonal bipyramidal geometry around tin for (I) and (II) respectively have tentatively been proposed. The electrochemical behavior of complexes studied by cyclic voltammetric technique has shown two electron tin metal centered reductions. The in vitro antibacterial activity of (I) and (II) assayed against pathogenic gram -ve bacteria E.coli , P.aeruginosa; gram +ve bacteria S.aureus, B.cereus by MIC method has revealed these to be promising antibacterial agents relative to parent ligand.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82552757","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}
Nedjla Khelfa, S. Belaidi, Enfel Zerroug, F. Soualmia, Samir CHTITA
Quantitative structure-activity relationship study was used to investigate the relationship between anti-PfDHFR activity and structure of twenty-eight 1,3,5-triazine derivatives. We performed benchmark studies on the molecular geometry, electron properties of 1,3,5-triazine using semi-empirical(PM3), density functional theory and post Hartree-Fock methods. Followed by a QSAR study using multiple linear regression (MLR) and artificial neural networks (ANN). The QSAR models developed allow identify/describe the relationship between the biological activity of the molecules and their molecular descriptors (topological, physicochemical, electronic...). A further external set of compounds was used for validation where a high correlation between experimental and predicted anti-PfDHFR activity values is noticed. This QSAR study provides useful information for developing novel PfDHFR inhibitors. The set’s ADME properties and drug similarities, as well as newly produced compounds and reference ligand, were investigated. These findings would be extremely useful in guiding optimization for the development of new anti-PfDHFR drug candidates.
{"title":"In silico-based identification of new anti-PfDHFR drug candidates via 1,3,5-triazine derivatives","authors":"Nedjla Khelfa, S. Belaidi, Enfel Zerroug, F. Soualmia, Samir CHTITA","doi":"10.3233/mgc-220111","DOIUrl":"https://doi.org/10.3233/mgc-220111","url":null,"abstract":"Quantitative structure-activity relationship study was used to investigate the relationship between anti-PfDHFR activity and structure of twenty-eight 1,3,5-triazine derivatives. We performed benchmark studies on the molecular geometry, electron properties of 1,3,5-triazine using semi-empirical(PM3), density functional theory and post Hartree-Fock methods. Followed by a QSAR study using multiple linear regression (MLR) and artificial neural networks (ANN). The QSAR models developed allow identify/describe the relationship between the biological activity of the molecules and their molecular descriptors (topological, physicochemical, electronic...). A further external set of compounds was used for validation where a high correlation between experimental and predicted anti-PfDHFR activity values is noticed. This QSAR study provides useful information for developing novel PfDHFR inhibitors. The set’s ADME properties and drug similarities, as well as newly produced compounds and reference ligand, were investigated. These findings would be extremely useful in guiding optimization for the development of new anti-PfDHFR drug candidates.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89709914","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}
The double stranded Deoxyribonucleic acid (DNA) is stated as one of the idyllic targets for cancer and other various diseases. The in-depth investigation of DNA-drug interaction plays a crucial role for the recognition of drug mechanism action as well as in advance scheming of more proficient drugs with minor aftermath. Imidazoles and molecules possessing them are well known for their antimicrobial action and also possess different therapeutic properties. With the intention to improve a computational protocol towards the development of novel improvised antimicrobial agent, di-cationic molecules. Primarily, four diarylfuran derivatives having varied substituted groups have been proposed, analysed and compared for antimicrobial potential by studying their binding strength and steady complex formation with DNA. Molecular docking analysis was used to forecast the binding mode involved for DNA-drug complex and molecular dynamics was employed for studying the kinetics of interaction. The docking investigation revealed AT rich region binding for all the proposed ligands which is the preferred location for DNA minor groove binders establishing Mol-1 and Mol-3 as lead molecules. The stability of drug-DNA complexes was inferred from an analysis of the data from Molecular dynamics (MD) analysis, which showed that ligands remained coupled to the preferred binding locations of DNA without experiencing any significant changes in the minor groove.
{"title":"Free energy calculations reveal the interaction and stability of ligands in the vicinity of B-DNA dodecamer","authors":"Anwesh Pandey, Anupriya Adhikari","doi":"10.3233/mgc-230031","DOIUrl":"https://doi.org/10.3233/mgc-230031","url":null,"abstract":"The double stranded Deoxyribonucleic acid (DNA) is stated as one of the idyllic targets for cancer and other various diseases. The in-depth investigation of DNA-drug interaction plays a crucial role for the recognition of drug mechanism action as well as in advance scheming of more proficient drugs with minor aftermath. Imidazoles and molecules possessing them are well known for their antimicrobial action and also possess different therapeutic properties. With the intention to improve a computational protocol towards the development of novel improvised antimicrobial agent, di-cationic molecules. Primarily, four diarylfuran derivatives having varied substituted groups have been proposed, analysed and compared for antimicrobial potential by studying their binding strength and steady complex formation with DNA. Molecular docking analysis was used to forecast the binding mode involved for DNA-drug complex and molecular dynamics was employed for studying the kinetics of interaction. The docking investigation revealed AT rich region binding for all the proposed ligands which is the preferred location for DNA minor groove binders establishing Mol-1 and Mol-3 as lead molecules. The stability of drug-DNA complexes was inferred from an analysis of the data from Molecular dynamics (MD) analysis, which showed that ligands remained coupled to the preferred binding locations of DNA without experiencing any significant changes in the minor groove.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79302795","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}
Neetu Singh, H. S. Sohal, M. Verma, R. Sharma, Manvinder Kaur
Formazans are well-known complexing agents and form highly stable complexes with verity of metals that are useful for number of pharmaceutical applications. The activity profile of formazans and their complexes are huge that include antibacterial, antifungal, antioxidant, anti-fertility, anti-tubercular, antiviral, anti-inflammatory, anticancer, anti-HIV, and anti-proliferative are among the biological activities covered by the formazans. The structures, synthesis, reactions, and spectral properties of formazans have been studied to highlight their potential applications in a variety of bioactive phenomena and analytical applications. The biological potential of the compounds will be greatly enhanced when substitution is carried out at R and R2. We observed that electron withdrawing groups at para position (if R, R1 & R2 = phenyl ring) are the best substitutions to achieve potent pharmacological activities.
{"title":"Synthesis and bio-activity of complex azo compounds: A review on formazans and its complexes","authors":"Neetu Singh, H. S. Sohal, M. Verma, R. Sharma, Manvinder Kaur","doi":"10.3233/mgc-230014","DOIUrl":"https://doi.org/10.3233/mgc-230014","url":null,"abstract":"Formazans are well-known complexing agents and form highly stable complexes with verity of metals that are useful for number of pharmaceutical applications. The activity profile of formazans and their complexes are huge that include antibacterial, antifungal, antioxidant, anti-fertility, anti-tubercular, antiviral, anti-inflammatory, anticancer, anti-HIV, and anti-proliferative are among the biological activities covered by the formazans. The structures, synthesis, reactions, and spectral properties of formazans have been studied to highlight their potential applications in a variety of bioactive phenomena and analytical applications. The biological potential of the compounds will be greatly enhanced when substitution is carried out at R and R2. We observed that electron withdrawing groups at para position (if R, R1 & R2 = phenyl ring) are the best substitutions to achieve potent pharmacological activities.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80494873","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}
Polycyclic aromatic hydrocarbons (PAHs) are a large group of cyclic aromatic hydrocarbons that have been listed as hazardous substances by the US Environmental Protection Agency and the World Health Organization. Edible oils are one of the important food sources of PAHs, which are created during the processes of drying oil seeds or refining edible oils. The aim of this research was to evaluate PAHs (Naphthalene, Fluorene, Phenanthrene, Anthracene, Fluoranthene, Pyrene, Benzo[a]pyrene, and Benz[a]anthracene) in industrially produced edible oils (sunflower, corn, canola, olive and sesame) and traditional oils (press) (yellow animal oil, olive, sesame and sunflower oil) in Iran, and these samples were randomly prepared, sampled and analyzed from the stores of West Azarbaijan province (Urmia, Iran). PAHs were extracted from oily samples by solid phase microextraction method and analyzed by Gas Chromatography-FID. The highest concentration of PAHs (μg/L) were related to different oils as the follow: naphthalene (4.61 in animal yellow oil), Fluorene (0.75 in canola), Phenanthrene (0.21 in canola), Anthracene (0.01 in animal yellow oil), Fluoranthene (2.53 in canola), pyrene (2.67 in canola), Benz[a]anthracene (0.44 in corn) and Benzo[a]pyrene (0.45 in canola). The concentration of Benzo[a]pyrene was compared with the European Union (EU) limit value (μ>2) using one-sample t-test. In industrial canola oil, with an average concentration of 2.593μg/kg, Benzo[a]pyrene was higher than the European Union standard of 2μg/kg. Some of the studied aromatic hydrocarbons could not be detected in some oils.
{"title":"Application of solid-phase microextraction/gas chromatography method for extraction, identification, and comparison of polycyclic aromatic hydrocarbons from industrial and traditional edible oils","authors":"Isa Fathollahy, Babak Baglari, S. Pirsa","doi":"10.3233/mgc-220139","DOIUrl":"https://doi.org/10.3233/mgc-220139","url":null,"abstract":"Polycyclic aromatic hydrocarbons (PAHs) are a large group of cyclic aromatic hydrocarbons that have been listed as hazardous substances by the US Environmental Protection Agency and the World Health Organization. Edible oils are one of the important food sources of PAHs, which are created during the processes of drying oil seeds or refining edible oils. The aim of this research was to evaluate PAHs (Naphthalene, Fluorene, Phenanthrene, Anthracene, Fluoranthene, Pyrene, Benzo[a]pyrene, and Benz[a]anthracene) in industrially produced edible oils (sunflower, corn, canola, olive and sesame) and traditional oils (press) (yellow animal oil, olive, sesame and sunflower oil) in Iran, and these samples were randomly prepared, sampled and analyzed from the stores of West Azarbaijan province (Urmia, Iran). PAHs were extracted from oily samples by solid phase microextraction method and analyzed by Gas Chromatography-FID. The highest concentration of PAHs (μg/L) were related to different oils as the follow: naphthalene (4.61 in animal yellow oil), Fluorene (0.75 in canola), Phenanthrene (0.21 in canola), Anthracene (0.01 in animal yellow oil), Fluoranthene (2.53 in canola), pyrene (2.67 in canola), Benz[a]anthracene (0.44 in corn) and Benzo[a]pyrene (0.45 in canola). The concentration of Benzo[a]pyrene was compared with the European Union (EU) limit value (μ>2) using one-sample t-test. In industrial canola oil, with an average concentration of 2.593μg/kg, Benzo[a]pyrene was higher than the European Union standard of 2μg/kg. Some of the studied aromatic hydrocarbons could not be detected in some oils.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89018214","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}
Satyam Singh, R. Yadav, P. Pande, T. W. Kim, Ashutosh Kumar Singh, Chandani Singh, Jin‐Ook Baeg
4-hydroxynitrobenzene (4-HNB) is a highly effective industrial pollutant that causes adverse effects to human beings. In this regard, detoxification of noxious water is utmost indispensable. Highly efficient metal-free photocatalytic degradation and reduction of 4-HNB with and without reducing agent still challenge. Additionally, for this role, largely expensive reagents that can create inauspicious impacts on the environment are utilized. Herein, we developed a ‘1’ photocatalyst that has the excellent ability for the H2O2-mediated degradation and reductant-free reduction of 4-HNB. The ‘1’ photocatalyst has an excellent turnover number (TON) 0.644×1020 molecules and turnover frequency (TOF) 0.0035×1020 molecules /min.
{"title":"Photocatalytic turnover number & turnover frequency of 4-HNB under solar light by ‘1’ photocatalyst with & without reducer","authors":"Satyam Singh, R. Yadav, P. Pande, T. W. Kim, Ashutosh Kumar Singh, Chandani Singh, Jin‐Ook Baeg","doi":"10.3233/mgc-220138","DOIUrl":"https://doi.org/10.3233/mgc-220138","url":null,"abstract":" 4-hydroxynitrobenzene (4-HNB) is a highly effective industrial pollutant that causes adverse effects to human beings. In this regard, detoxification of noxious water is utmost indispensable. Highly efficient metal-free photocatalytic degradation and reduction of 4-HNB with and without reducing agent still challenge. Additionally, for this role, largely expensive reagents that can create inauspicious impacts on the environment are utilized. Herein, we developed a ‘1’ photocatalyst that has the excellent ability for the H2O2-mediated degradation and reductant-free reduction of 4-HNB. The ‘1’ photocatalyst has an excellent turnover number (TON) 0.644×1020 molecules and turnover frequency (TOF) 0.0035×1020 molecules /min.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72469327","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}
This work elucidates the impact of strain on the optical and electronic properties of Fe-doped lithium niobate using density functional theory. The Fe-doped lithium niobate is applied with the tensile and compressive strain (10% and 20%) and optical properties are analyzed. Lithium niobate, a large bandgap material (bandgap 3.56 eV), has absorption limited to the UV region of the optical spectrum only. For the Fe-doped lithium niobate, the bandgap is 1.38 eV, with low absorption in the visible region. The computed results show that the tensile and compressive strains have significantly narrowed down the bandgap of Fe-doped lithium niobate in compression to the unstrained structures. The decrease in the bandgap is largest for the tensile strain of 20% among all the applied strains. Further, visible light absorption is also improved due to the application of strain. The improvement in visible light absorption is highest for the tensile strain of 20% with absorption completely shifted in the desired visible region. The improved visible absorption due to the applied strain makes Fe-doped lithium niobate a potential candidate for optoelectronics and solar applications.
{"title":"Strain tunability of the properties of Fe- doped lithium niobate for optoelectronic applications: Theoretical insights","authors":"Ashish Raturi, P. Mittal, S. Choudhary","doi":"10.3233/mgc-220062","DOIUrl":"https://doi.org/10.3233/mgc-220062","url":null,"abstract":"This work elucidates the impact of strain on the optical and electronic properties of Fe-doped lithium niobate using density functional theory. The Fe-doped lithium niobate is applied with the tensile and compressive strain (10% and 20%) and optical properties are analyzed. Lithium niobate, a large bandgap material (bandgap 3.56 eV), has absorption limited to the UV region of the optical spectrum only. For the Fe-doped lithium niobate, the bandgap is 1.38 eV, with low absorption in the visible region. The computed results show that the tensile and compressive strains have significantly narrowed down the bandgap of Fe-doped lithium niobate in compression to the unstrained structures. The decrease in the bandgap is largest for the tensile strain of 20% among all the applied strains. Further, visible light absorption is also improved due to the application of strain. The improvement in visible light absorption is highest for the tensile strain of 20% with absorption completely shifted in the desired visible region. The improved visible absorption due to the applied strain makes Fe-doped lithium niobate a potential candidate for optoelectronics and solar applications.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77430523","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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