Pure and 6% alkali-doped NiO thin films (alkali A = Li, Na, K) were prepared by a sol-gel spin coating method and deposited on glass substrates. XRD analysis showed that the prepared films belonged to a cubic structure with (111) plane as preferential growth orientation for undoped and K-doped samples and (200) for Li and Na doping. An optical study based on (UV-Visible) showed that the band gap tends to decrease with alkali doping and achieves a minimal value with Na doping. The Urbach energy increases systematically with the decrease of the optical band gap. The resistivity measurements showed that alkali doping led to a significant decrease in the resistivity value. The lowest value was achieved for the 6% Na-doped sample. Structural, optical and elastic properties of pure and 6% A-doped NiO were performed using the first principal method based on density functional theory. The optimization of the geometry of the studied samples revealed that the lattice parameters changed after doping. The band structure and density of states calculations showed that undoped and alkali doped samples exhibited an indirect band gap and the doped samples had comparatively narrower band gaps. The elastic constants Cij, Bulk modulus B, Shear modulus G, Young modulus, and Poison ratio of doped and alkali-doped NiO were further investigated.
{"title":"Experimental and theoretical investigation of the effect of alkali (Li, Na and K) doping on the properties of nickel oxide thin films: Comparative study","authors":"H. Touhami, K. Almi, S. Lakel","doi":"10.3233/mgc-220130","DOIUrl":"https://doi.org/10.3233/mgc-220130","url":null,"abstract":"Pure and 6% alkali-doped NiO thin films (alkali A = Li, Na, K) were prepared by a sol-gel spin coating method and deposited on glass substrates. XRD analysis showed that the prepared films belonged to a cubic structure with (111) plane as preferential growth orientation for undoped and K-doped samples and (200) for Li and Na doping. An optical study based on (UV-Visible) showed that the band gap tends to decrease with alkali doping and achieves a minimal value with Na doping. The Urbach energy increases systematically with the decrease of the optical band gap. The resistivity measurements showed that alkali doping led to a significant decrease in the resistivity value. The lowest value was achieved for the 6% Na-doped sample. Structural, optical and elastic properties of pure and 6% A-doped NiO were performed using the first principal method based on density functional theory. The optimization of the geometry of the studied samples revealed that the lattice parameters changed after doping. The band structure and density of states calculations showed that undoped and alkali doped samples exhibited an indirect band gap and the doped samples had comparatively narrower band gaps. The elastic constants Cij, Bulk modulus B, Shear modulus G, Young modulus, and Poison ratio of doped and alkali-doped NiO were further investigated.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"22 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81347836","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}
Synthesis of cobalt aluminate was achieved by using the peel extracts of Citrus family species. The peel extracts of lemon, orange and mandarin were used as capping agent in experimental step. These peels were extracted through varied solvents including water, ethanol and methanol. In this regard, the efficacies of the peel type and the extraction liquid were surveyed in the study, using a co-precipitation technique in the synthesis of CoAl2O4 spinel. Samples compared in different parameters were subjected to a range of analyses consisting of colorimetry, X-Ray Diffraction, Scanning Electron Microscope and thermal examinations. The minimum b * value was reached as –14.23 in the sample with a capping agent provided by the orange peel extract, extraction liquid of which is water. The results denoted successful crystal structure scores and single-phase CoAl2O4 formation as well as the occurrence of a double-phase configuration. The highest XRD score of 83 was obtained for CoAl2O4. Considering SEM results, the lowest and highest particle size distributions were found between 100–150 nm and 350–800 nm, respectively. In the research, cobalt aluminate synthesis was carried out by means of modifying agents prepared with the peels of Citrus family species using different solvents.
{"title":"Synthesis of cobalt aluminates by using the peel extracts of Citrus family species","authors":"F. T. S. Dumanli, Enis Muhammet Gul, E. Derun","doi":"10.3233/mgc-220099","DOIUrl":"https://doi.org/10.3233/mgc-220099","url":null,"abstract":"Synthesis of cobalt aluminate was achieved by using the peel extracts of Citrus family species. The peel extracts of lemon, orange and mandarin were used as capping agent in experimental step. These peels were extracted through varied solvents including water, ethanol and methanol. In this regard, the efficacies of the peel type and the extraction liquid were surveyed in the study, using a co-precipitation technique in the synthesis of CoAl2O4 spinel. Samples compared in different parameters were subjected to a range of analyses consisting of colorimetry, X-Ray Diffraction, Scanning Electron Microscope and thermal examinations. The minimum b * value was reached as –14.23 in the sample with a capping agent provided by the orange peel extract, extraction liquid of which is water. The results denoted successful crystal structure scores and single-phase CoAl2O4 formation as well as the occurrence of a double-phase configuration. The highest XRD score of 83 was obtained for CoAl2O4. Considering SEM results, the lowest and highest particle size distributions were found between 100–150 nm and 350–800 nm, respectively. In the research, cobalt aluminate synthesis was carried out by means of modifying agents prepared with the peels of Citrus family species using different solvents.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"93 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82774469","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}
Y. Jamil, F. Al-Azab, N. Al-Selwi, Thamer Alorini, Ahmed N. Al-hakimi
The two synthesis of Schiff base SB (Indole-3-carboxalidene-1-phenylsemicarbazide) and organophosphorus Schiff base OPSB (Indole-3-carboxalidene diphenylphosphate-1-phenylsemicarbazide) have been prepared and characterized by elemental analyses, IR, 1H-NMR, 13C-NMR, UV–Vis and XRD. A series of complexes of the type [M(SB)2Cl2].2H2O and [M(OPSB)Cl.(H2O)2].Cl, where M = Cu(II), Ni(II) and Co(II) have been synthesized and the chemical structures of them were established by magnetic susceptibility, conductance measurements, elemental analyses, IR, UV–Vis. These results suggest that the metal complexes have octahedral geometry. X-ray powder diffraction analysis of ligands and SB complexes indicate that they are crystalline in nature and within nano range. The molecular docking of [Co(OPSB)Cl.(H2O)2].Cl is discussed using MOE software to understand the binding pattern of the investigated compound towards target proteins Bacillus subtilis (PDB ID: 2RHL), Staphylococcus aureus (PDB ID: 4URM), Escherichia coli (PDB ID: 4PRV), Pseudomonas aeruginosa (PDB ID: 4JVI). All compounds have been evaluated for their antimicrobial. The ligands and OPSB complexes showed high antioxidant activity.
{"title":"Preparation, physicochemical characterization, molecular docking and biological activity of a novel schiff-base and organophosphorus schiff base with some transition metal(II) ions","authors":"Y. Jamil, F. Al-Azab, N. Al-Selwi, Thamer Alorini, Ahmed N. Al-hakimi","doi":"10.3233/mgc-220101","DOIUrl":"https://doi.org/10.3233/mgc-220101","url":null,"abstract":"The two synthesis of Schiff base SB (Indole-3-carboxalidene-1-phenylsemicarbazide) and organophosphorus Schiff base OPSB (Indole-3-carboxalidene diphenylphosphate-1-phenylsemicarbazide) have been prepared and characterized by elemental analyses, IR, 1H-NMR, 13C-NMR, UV–Vis and XRD. A series of complexes of the type [M(SB)2Cl2].2H2O and [M(OPSB)Cl.(H2O)2].Cl, where M = Cu(II), Ni(II) and Co(II) have been synthesized and the chemical structures of them were established by magnetic susceptibility, conductance measurements, elemental analyses, IR, UV–Vis. These results suggest that the metal complexes have octahedral geometry. X-ray powder diffraction analysis of ligands and SB complexes indicate that they are crystalline in nature and within nano range. The molecular docking of [Co(OPSB)Cl.(H2O)2].Cl is discussed using MOE software to understand the binding pattern of the investigated compound towards target proteins Bacillus subtilis (PDB ID: 2RHL), Staphylococcus aureus (PDB ID: 4URM), Escherichia coli (PDB ID: 4PRV), Pseudomonas aeruginosa (PDB ID: 4JVI). All compounds have been evaluated for their antimicrobial. The ligands and OPSB complexes showed high antioxidant activity.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"79 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77049121","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}
Mercaptopurine with the scientific name of 1.7-dihydro-6H-purine-6-thione and brand name of Purinethol, is among cancer treatment drugs. Accordingly, it is used to prevent the formation and expansion of cancer cells, the high solubility of which is effective on their better performance. In this study, using the calculations of Density functional theory (DFT) at level PW91/6-31(d), the stability of the drug structure in green and aqueous solvents was investigated, and by performing both NBO (Natural band orbital) and NMR (Nuclear magnetic resonance) calculations, the amount of molecular stability was calculated and no decay of the structure was found. Thereafter, in the laboratory section, the absorption spectrum of UV-Vis were investigated in both aqueous and alcoholic solvents and solubility of the drug. DFT calculations and laboratory results indicated the preservation of electronic properties of the drug structure in aqueous and alcoholic solvents as well as the increased solubility of the drug in alcoholic solvents compared with aqueous. Correspondingly, this is very important in the drug’s design and synthesis of similar drugs with less harm.
{"title":"Solubility of Mercaptopurine as an anti-cancer drug in green solvents by spectral studies and DFT","authors":"Mahsa Mahmoudi Karamjavan, A. M. Sefidan, M. Noei","doi":"10.3233/mgc-220087","DOIUrl":"https://doi.org/10.3233/mgc-220087","url":null,"abstract":"Mercaptopurine with the scientific name of 1.7-dihydro-6H-purine-6-thione and brand name of Purinethol, is among cancer treatment drugs. Accordingly, it is used to prevent the formation and expansion of cancer cells, the high solubility of which is effective on their better performance. In this study, using the calculations of Density functional theory (DFT) at level PW91/6-31(d), the stability of the drug structure in green and aqueous solvents was investigated, and by performing both NBO (Natural band orbital) and NMR (Nuclear magnetic resonance) calculations, the amount of molecular stability was calculated and no decay of the structure was found. Thereafter, in the laboratory section, the absorption spectrum of UV-Vis were investigated in both aqueous and alcoholic solvents and solubility of the drug. DFT calculations and laboratory results indicated the preservation of electronic properties of the drug structure in aqueous and alcoholic solvents as well as the increased solubility of the drug in alcoholic solvents compared with aqueous. Correspondingly, this is very important in the drug’s design and synthesis of similar drugs with less harm.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"7 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83631730","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}
I. Yamari, Ossama Abchir, H. Nour, M. El kouali, Samir CHTITA
To research, evaluate, and invent novel compounds that inhibit SARS-CoV-2 activity, a series of reported 39 substituted 9, 10-dihydrophenanthrene derivatives were subjected to a quantitative structure-activity relationship (QSAR) study. Gaussian 09 and ChemOffice programs were used to calculate the molecular descriptors employed to determine their impact on the studied activity. Then we reduced the number of descriptors by eliminating the redundant information using principal component analysis (PCA). The creation of molecular models was done by using multiple linear regression (MLR) according to the principles established by the Organization for Economic Co-operation and Development (OECD) and the validation by using external and internal validation, Y-randomization tests, and domain of applicability. Moreover, we evaluated the toxicity of developed compounds using ADMET and Molecular docking to determine their optimal position to form a stable complex. As a result, four molecules may be used to develop a novel drug that can inhibit SARS-CoV-2 without causing the side effect.
{"title":"Identification of new dihydrophenanthrene derivatives as promising anti-SARS-CoV-2 drugs through in silico investigations","authors":"I. Yamari, Ossama Abchir, H. Nour, M. El kouali, Samir CHTITA","doi":"10.3233/mgc-220127","DOIUrl":"https://doi.org/10.3233/mgc-220127","url":null,"abstract":"To research, evaluate, and invent novel compounds that inhibit SARS-CoV-2 activity, a series of reported 39 substituted 9, 10-dihydrophenanthrene derivatives were subjected to a quantitative structure-activity relationship (QSAR) study. Gaussian 09 and ChemOffice programs were used to calculate the molecular descriptors employed to determine their impact on the studied activity. Then we reduced the number of descriptors by eliminating the redundant information using principal component analysis (PCA). The creation of molecular models was done by using multiple linear regression (MLR) according to the principles established by the Organization for Economic Co-operation and Development (OECD) and the validation by using external and internal validation, Y-randomization tests, and domain of applicability. Moreover, we evaluated the toxicity of developed compounds using ADMET and Molecular docking to determine their optimal position to form a stable complex. As a result, four molecules may be used to develop a novel drug that can inhibit SARS-CoV-2 without causing the side effect.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"8 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73694943","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}
Rajib Hossain, S. Mahmud, A. B. R. Khalipha, A. S. M. Saikat, Dipta Dey, R. Khan, A. Rauf, Abdur Abdul Wadood, Humaria Rafique, Sami Bawazeer, A. A. Khalil, Z. Almarhoon, Y. Mabkhot, K. Alzahrani, M. T. Islam, K. Alsharif, H. Khan
Globally, novel coronavirus (nCoV19) outbreak is a great concern to humanity owing to the unavailability of effective medication or vaccine to date. Therefore, the development of drugs having anti-COVID-19 potential is a need of time. In this milieu, in-silico studies have proven to be rapid, inexpensive and effective as compared to other experimental studies. Evidently, natural products have shown significant potential in drug development to curtail different ailments, which have opened a new horizon in the screening of anti-COVID-19 agents. In this study, in-silico analysis were performed on derivatives of amentoflavone (4′, 4′′′-Dimethylamentoflavone, 4′′′, 7-Di-O-Methylamentoflavone, 4′′′′′′-methylamentoflavone, 4′-Monomethylamentoflavone, 7,4′-Dimethylamentoflavone, 7′-O-Methylamentoflavone, 7-O-methylamentoflavone, Heveaflavone, kayaflavone, and Sciadopitysin) and FDA approved anti-viral drug (camostatmesylate). All the derivatives of amentoflavone and FDA-approved anti-viral drugs were docked against SARS-CoV2 main protease (MPRO). The ten derivatives of amentoflavone showed strong interactions with the MPRO protein. In all cases, derivatives of amentoflavone showed good interaction with the targeted protein and better binding/docking score (–9.0351, –8.8566, –8.8509, –8.7746, –8.6192, –8.2537, –8.0876, –7.9501, –7.6429, and –7.6248 respectively) than FDA approved anti-viral drug. Therefore, derivatives of amentoflavone may be potent leads in drug discovery to combat HCoVs, such as SARS-CoV2. Moreover, to support the outcomes of this study further in-vivo investigations are required.
在全球范围内，由于迄今没有有效的药物或疫苗，新型冠状病毒(nCoV19)疫情是人类非常关注的问题。因此，开发具有抗新冠病毒潜力的药物需要时间。在这种情况下，与其他实验研究相比，计算机研究已被证明是快速、廉价和有效的。显然，天然产物在治疗不同疾病的药物开发中显示出巨大的潜力，这为抗新冠病毒药物的筛选开辟了新的领域。本研究对氨基黄酮衍生物(4,4 '，4 ' '，7- 2 - o -甲氨基黄酮，4 ' ' -甲氨基黄酮，4 ' -单甲氨基黄酮，7,4 ' -二甲氨基黄酮，7 ' - o -甲氨基黄酮，7- o -甲氨基黄酮，heve黄酮，kay黄酮和Sciadopitysin)和FDA批准的抗病毒药物(camostatmesylate)进行了硅质分析。所有阿门托黄酮衍生物和fda批准的抗病毒药物均与SARS-CoV2主蛋白酶(MPRO)对接。杏叶黄酮的10个衍生物均与MPRO蛋白有较强的相互作用。在所有病例中，阿门黄酮衍生物与目标蛋白的相互作用良好，结合/对接评分(-9.0351、-8.8566、-8.8509、-8.7746、-8.6192、-8.2537、-8.0876、-7.9501、-7.6429和-7.6248)均优于FDA批准的抗病毒药物。因此，阿门托黄酮的衍生物可能是对抗hcov(如SARS-CoV2)的药物发现的有力线索。此外，为了支持本研究的结果，需要进一步的体内研究。
{"title":"Amentoflavone derivatives against SARS-CoV-2 main protease (MPRO): An in silico study","authors":"Rajib Hossain, S. Mahmud, A. B. R. Khalipha, A. S. M. Saikat, Dipta Dey, R. Khan, A. Rauf, Abdur Abdul Wadood, Humaria Rafique, Sami Bawazeer, A. A. Khalil, Z. Almarhoon, Y. Mabkhot, K. Alzahrani, M. T. Islam, K. Alsharif, H. Khan","doi":"10.3233/mgc-220077","DOIUrl":"https://doi.org/10.3233/mgc-220077","url":null,"abstract":" Globally, novel coronavirus (nCoV19) outbreak is a great concern to humanity owing to the unavailability of effective medication or vaccine to date. Therefore, the development of drugs having anti-COVID-19 potential is a need of time. In this milieu, in-silico studies have proven to be rapid, inexpensive and effective as compared to other experimental studies. Evidently, natural products have shown significant potential in drug development to curtail different ailments, which have opened a new horizon in the screening of anti-COVID-19 agents. In this study, in-silico analysis were performed on derivatives of amentoflavone (4′, 4′′′-Dimethylamentoflavone, 4′′′, 7-Di-O-Methylamentoflavone, 4′′′′′′-methylamentoflavone, 4′-Monomethylamentoflavone, 7,4′-Dimethylamentoflavone, 7′-O-Methylamentoflavone, 7-O-methylamentoflavone, Heveaflavone, kayaflavone, and Sciadopitysin) and FDA approved anti-viral drug (camostatmesylate). All the derivatives of amentoflavone and FDA-approved anti-viral drugs were docked against SARS-CoV2 main protease (MPRO). The ten derivatives of amentoflavone showed strong interactions with the MPRO protein. In all cases, derivatives of amentoflavone showed good interaction with the targeted protein and better binding/docking score (–9.0351, –8.8566, –8.8509, –8.7746, –8.6192, –8.2537, –8.0876, –7.9501, –7.6429, and –7.6248 respectively) than FDA approved anti-viral drug. Therefore, derivatives of amentoflavone may be potent leads in drug discovery to combat HCoVs, such as SARS-CoV2. Moreover, to support the outcomes of this study further in-vivo investigations are required.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"34 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84677829","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, T. W. Kim, P. Pande, Surabhi Chaubey, Ashutosh Kumar Singh
Graphene is one of the amazing present encroachments in current research area of science and one of the utmost fascinating materials for relevance in cutting-edge research. Herein, we designed lemon-derived heteroatoms-doped graphene quantum dots (S, N-GQDs) based photocatalyst for the first time. For the integrating reactions of amines in aerobic conditions under solar light by S, N-GQDs photocatalyst exhibit utmost higher photocatalytic activity than simple oxygen-doped graphene quantum dots (O-GQDs) due to slow recombination charges. The mechanisms accountable for the drastically increased photocatalytic activity of S, N-GQDs in solar light responsive integrating reactions of amines in aerobic conditions into the corresponding derivative of imines are also completely scrutinized.
{"title":"Solar-light-induced green conversion of amines into imines by lemon derived heteroatoms-doped GQDs as a green photocatalyst","authors":"Satyam Singh, R. Yadav, T. W. Kim, P. Pande, Surabhi Chaubey, Ashutosh Kumar Singh","doi":"10.3233/mgc-220094","DOIUrl":"https://doi.org/10.3233/mgc-220094","url":null,"abstract":"Graphene is one of the amazing present encroachments in current research area of science and one of the utmost fascinating materials for relevance in cutting-edge research. Herein, we designed lemon-derived heteroatoms-doped graphene quantum dots (S, N-GQDs) based photocatalyst for the first time. For the integrating reactions of amines in aerobic conditions under solar light by S, N-GQDs photocatalyst exhibit utmost higher photocatalytic activity than simple oxygen-doped graphene quantum dots (O-GQDs) due to slow recombination charges. The mechanisms accountable for the drastically increased photocatalytic activity of S, N-GQDs in solar light responsive integrating reactions of amines in aerobic conditions into the corresponding derivative of imines are also completely scrutinized.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"8 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85676317","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 coordination ability of As(III) thiolates, having two kinds of Lewis base atoms [As(III) and S(II)], towards heavy metal salts was virtually not studied. We have found that As(SPh)3 (A), Me-As(SPh)2 (B), and 2-O2N-PhS-As(SPh)2 (C) with the acetates M(OAc)2 (M = Cd, Pb, Hg) gave the metal thiophenolate M(SPh)2 (except in the case of B and Cd(OAc)2 which gave PhS-Cd-OAc·Cd(SPh)2) and with HgCl2 gave (PhS-Hg-Cl)2·HgCl2. The thiophenolates of cadmium and lead(II) were not reactive towards their corresponding acetates and chlorides, while Hg(SPh)2 gave PhS-Hg-OAc and (PhS-Hg-Cl)2·HgCl2. Likely mechanisms for these reactions are suggested.
{"title":"The instability of coordinated As(III) thiolates, As(SPh)3 and R-As(SPh)2 (R = Me, 2-nitrophenyl), to heavy metal cations","authors":"P. V. Ioannou, Christina Stamou","doi":"10.3233/mgc-220123","DOIUrl":"https://doi.org/10.3233/mgc-220123","url":null,"abstract":"The coordination ability of As(III) thiolates, having two kinds of Lewis base atoms [As(III) and S(II)], towards heavy metal salts was virtually not studied. We have found that As(SPh)3 (A), Me-As(SPh)2 (B), and 2-O2N-PhS-As(SPh)2 (C) with the acetates M(OAc)2 (M = Cd, Pb, Hg) gave the metal thiophenolate M(SPh)2 (except in the case of B and Cd(OAc)2 which gave PhS-Cd-OAc·Cd(SPh)2) and with HgCl2 gave (PhS-Hg-Cl)2·HgCl2. The thiophenolates of cadmium and lead(II) were not reactive towards their corresponding acetates and chlorides, while Hg(SPh)2 gave PhS-Hg-OAc and (PhS-Hg-Cl)2·HgCl2. Likely mechanisms for these reactions are suggested.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"4 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88210452","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}
Suvidha Sehrawat, Alish Mahajan, N. Sandhu, V. Anand, V. S. Rana, A. P. Singh, R. Yadav, Ashutosh Kumar Singh
A novel Schiff base derivative L (N1-(thiophene-2-ylmethylene)benzene-1,2-diamine) was synthesized via condensation reaction of 3-thiophene carboxaldehyde and 1,2-diamino benzene. The synthesized compound was authenticated using 1 H NMR, 13 C NMR, HRMS, and IR spectroscopy. The compound L was found to be a Fe3+ sensor with the complexation ratio of 1 : 3 as revealed by Job’s plot with maximum absorption at 318 nm. The photophysical properties were studied using absorption and emission spectra. DFT and TD-DFT studies were carried out in order to support the photophysical outcomes of compound L. An antioxidant behaviour of compound L was studied using TAC, FRAP, and DPPH assays and it was found to be showing better TAC activity than the used standard i.e. gallic acid.
{"title":"Novel schiff base as Fe3+ sensor as well as an antioxidant and its theoretical studies","authors":"Suvidha Sehrawat, Alish Mahajan, N. Sandhu, V. Anand, V. S. Rana, A. P. Singh, R. Yadav, Ashutosh Kumar Singh","doi":"10.3233/mgc-220076","DOIUrl":"https://doi.org/10.3233/mgc-220076","url":null,"abstract":"A novel Schiff base derivative L (N1-(thiophene-2-ylmethylene)benzene-1,2-diamine) was synthesized via condensation reaction of 3-thiophene carboxaldehyde and 1,2-diamino benzene. The synthesized compound was authenticated using 1 H NMR, 13 C NMR, HRMS, and IR spectroscopy. The compound L was found to be a Fe3+ sensor with the complexation ratio of 1 : 3 as revealed by Job’s plot with maximum absorption at 318 nm. The photophysical properties were studied using absorption and emission spectra. DFT and TD-DFT studies were carried out in order to support the photophysical outcomes of compound L. An antioxidant behaviour of compound L was studied using TAC, FRAP, and DPPH assays and it was found to be showing better TAC activity than the used standard i.e. gallic acid.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"26 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91313767","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}
Schiff bases, named after Hugo Schiff, are formed when primary amine reacts with carbonyl compounds (aldehyde or ketone) under specific conditions. Schiff bases are economical, simple synthetic routes, and easily accessible in laboratories. They have medicinal and biological applications such as antiviral, antioxidant, antifungal, anticancer, anthelmintic, antibacterial, antimalarial, anti-inflammatory, antiglycation, anti-ulcerogenic, and analgesic potentials. A number of Schiff bases are reported for the detection of various metal ions. They are also used as catalysts, polymer stabilizers, intermediates in organic synthesis, and corrosion inhibitors. In this review, we have highlighted the recent advancements in the development of bioactive Schiff base derivatives and their sensing applications for detecting metal cations. Additionally, various spectroscopic techniques for structural characterization, such as X-ray diffraction analysis (XRD), FT-IR, UV-vis, and NMR spectroscopy were also discussed.
{"title":"Medicinal importance and chemosensing applications of Schiff base derivatives for the detection of metal ions: A review","authors":"Meshal Alshamrani","doi":"10.3233/mgc-220091","DOIUrl":"https://doi.org/10.3233/mgc-220091","url":null,"abstract":"Schiff bases, named after Hugo Schiff, are formed when primary amine reacts with carbonyl compounds (aldehyde or ketone) under specific conditions. Schiff bases are economical, simple synthetic routes, and easily accessible in laboratories. They have medicinal and biological applications such as antiviral, antioxidant, antifungal, anticancer, anthelmintic, antibacterial, antimalarial, anti-inflammatory, antiglycation, anti-ulcerogenic, and analgesic potentials. A number of Schiff bases are reported for the detection of various metal ions. They are also used as catalysts, polymer stabilizers, intermediates in organic synthesis, and corrosion inhibitors. In this review, we have highlighted the recent advancements in the development of bioactive Schiff base derivatives and their sensing applications for detecting metal cations. Additionally, various spectroscopic techniques for structural characterization, such as X-ray diffraction analysis (XRD), FT-IR, UV-vis, and NMR spectroscopy were also discussed.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"27 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87261745","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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