The generation of a low HOMO-LUMO energy gap makes organic polymer-based composites an important class of materials with outstanding catalytic efficiency. The present work describes the simple and direct synthesis of an excellent photocatalyst, PC (C26H16NO7S)n via doping of erythrosine-B dye on sulfone infused poly(2-amino thiophenol) assembly (PA, (C6H4NO2S)n). The O 1 s spectrum displays peaks at 531.8 eV and 533.3 eV, representing the O=C and O–C groups of the in-situ generated fluorescein loaded on PA surface. Through absorption study (Tauc’s plot), the optical band gap (Eg) for polymer PA (2.9 eV) and photocatalyst PC (2.1 eV) has been calculated. Further, due to the efficient absorbance in the range of 400–600 nm with a low optical band gap, the applicability of the catalyst, PC has been checked in photocatalytic C–H activation in thiophene, and the generation of C–C bond with p-nitro aryldiazonium salt.
低 HOMO-LUMO 能隙的产生使有机聚合物基复合材料成为一类具有出色催化效率的重要材料。本研究介绍了通过在注入砜的聚（2-氨基噻吩酚）组件（PA，(C6H4NO2S)n）上掺杂赤藓红-B 染料，简单直接地合成了一种优异的光催化剂 PC (C26H16NO7S)n。O 1 s 光谱在 531.8 eV 和 533.3 eV 处出现峰值，代表原位生成的荧光素负载在 PA 表面的 O=C 和 O-C 基团。通过吸收研究（陶氏图），计算出了聚合物 PA（2.9 eV）和光催化剂 PC（2.1 eV）的光带隙（Eg）。此外，由于 PC 在 400-600 纳米范围内具有高效吸收率和较低的光带隙，催化剂 PC 在光催化噻吩中的 C-H 活化以及与对硝基芳基偶氮盐生成 C-C 键方面的适用性得到了验证。
{"title":"Sulfone-infused covalent organic polymer derived from poly(2-aminothiophenol) and erythrosine B as an excellent tool for C–H activation","authors":"Vivek Singh Rana, Renu Devi, Satyam Singh, Rajesh K. Yadav, Rahul Shrivastva, Dhiraj P. Murale, Atresh Kumar Singh, Atul Pratap Singh","doi":"10.3233/mgc-230092","DOIUrl":"https://doi.org/10.3233/mgc-230092","url":null,"abstract":"The generation of a low HOMO-LUMO energy gap makes organic polymer-based composites an important class of materials with outstanding catalytic efficiency. The present work describes the simple and direct synthesis of an excellent photocatalyst, PC (C26H16NO7S)n via doping of erythrosine-B dye on sulfone infused poly(2-amino thiophenol) assembly (PA, (C6H4NO2S)n). The O 1 s spectrum displays peaks at 531.8 eV and 533.3 eV, representing the O=C and O–C groups of the in-situ generated fluorescein loaded on PA surface. Through absorption study (Tauc’s plot), the optical band gap (Eg) for polymer PA (2.9 eV) and photocatalyst PC (2.1 eV) has been calculated. Further, due to the efficient absorbance in the range of 400–600 nm with a low optical band gap, the applicability of the catalyst, PC has been checked in photocatalytic C–H activation in thiophene, and the generation of C–C bond with p-nitro aryldiazonium salt.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"13 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141609040","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}
Amit K. Tripathi, Priyanka Singh, Ray J. Butcher, J. Bera, Puspendra Singh
The synthesis and single crystal X-ray studies of bis(trimethylsilylmethyl) telluriumdiiodide was studied through an insertion route with quantitative yield. This molecule was characterized with the help of 1H NMR, elemental analysis and single-crystal X-ray studies. The new crystalline molecule provides a supramolecular synthon in crystal lattices of tellurium(IV) diiodide showing 2d synthons associated with the help of C-H - - - I interactions.
通过插入路线研究了双(三甲基硅甲基)二碘化碲的合成和单晶 X 射线研究，并获得了定量收率。借助 1H NMR、元素分析和单晶 X 射线研究对该分子进行了表征。这种新的晶体分子在二碘化碲（IV）晶格中提供了一种超分子合成物，在 C-H - - I 相互作用的帮助下显示出 2d 合成物。
{"title":"Synthesis and single crystal X-ray studies of bis-(trimethylsilylmethyl) tellurium diiodide through an insertion route","authors":"Amit K. Tripathi, Priyanka Singh, Ray J. Butcher, J. Bera, Puspendra Singh","doi":"10.3233/mgc-230101","DOIUrl":"https://doi.org/10.3233/mgc-230101","url":null,"abstract":" The synthesis and single crystal X-ray studies of bis(trimethylsilylmethyl) telluriumdiiodide was studied through an insertion route with quantitative yield. This molecule was characterized with the help of 1H NMR, elemental analysis and single-crystal X-ray studies. The new crystalline molecule provides a supramolecular synthon in crystal lattices of tellurium(IV) diiodide showing 2d synthons associated with the help of C-H - - - I interactions.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"51 50","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139441777","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}
Mamta Devi, Navjot Sandhu, Renu Devi, Meenakshi Verma, Meena Nemiwal, Rahul Shrivastava, N. K. Gupta, Ripsa Rani Nayak, Rajesh K. Yadav, A. P. Singh
A porous, low-cost, organic, amorphous and carbon-nitride functionalized polymer was synthesized using melamine and 5-bromo-2-thiophenecarboxaldehyde. One-pot polycondensation method was opted, to yield hyper-crosslinked polyaminal network which was used for the detection of NaOCl and Hg2+. Reaction proceeds in single step without addition of any catalyst and gives promising yield. The authenticity of the synthesized polymer MB was established using X-Ray photoelectron spectroscopy (XPS), Fourier-transform infrared spectroscopy (FT-IR) and Energy-dispersive spectroscopy (EDS). However, the morphology and thermal stability of MB was studied using X-Ray diffraction (XRD) & Scanning electron microscopy (SEM) and Thermogravimetric analysis (TGA) & Differential thermal analysis (DTA) respectively. BET studies were carried out to analyze the porous structure of MB. The pore diameter is centred at 6.2851 nm with specific surface area of 24.348 m2 g–1 and pore volume of 0.038258 cm3 g–1. The TGA curve showed that it has a good thermal stability (250°C). The synthesized compound was checked for its sensing behaviour with different analytes (metal ions: Cu2+, Cr2+, Mg2+, Cd2+, Mn2+, Zn2+, Pb2+, Hg2+; acids: HCl, H2SO4, HNO3 and ROS: t-BuOOH, KO2, NaOCl) in deionized water and was found to show significant change in intensity with NaOCl and Hg2+. The change in absorption spectra was observed at varied concentrations of NaOCl and Hg2+ solutions in deionized water using UV-Vis. Spectrophotometer.
{"title":"One-pot polycondensation and characterization of melamine-based polymer for mercury and sodium hypochlorite sensing","authors":"Mamta Devi, Navjot Sandhu, Renu Devi, Meenakshi Verma, Meena Nemiwal, Rahul Shrivastava, N. K. Gupta, Ripsa Rani Nayak, Rajesh K. Yadav, A. P. Singh","doi":"10.3233/mgc-230071","DOIUrl":"https://doi.org/10.3233/mgc-230071","url":null,"abstract":"A porous, low-cost, organic, amorphous and carbon-nitride functionalized polymer was synthesized using melamine and 5-bromo-2-thiophenecarboxaldehyde. One-pot polycondensation method was opted, to yield hyper-crosslinked polyaminal network which was used for the detection of NaOCl and Hg2+. Reaction proceeds in single step without addition of any catalyst and gives promising yield. The authenticity of the synthesized polymer MB was established using X-Ray photoelectron spectroscopy (XPS), Fourier-transform infrared spectroscopy (FT-IR) and Energy-dispersive spectroscopy (EDS). However, the morphology and thermal stability of MB was studied using X-Ray diffraction (XRD) & Scanning electron microscopy (SEM) and Thermogravimetric analysis (TGA) & Differential thermal analysis (DTA) respectively. BET studies were carried out to analyze the porous structure of MB. The pore diameter is centred at 6.2851 nm with specific surface area of 24.348 m2 g–1 and pore volume of 0.038258 cm3 g–1. The TGA curve showed that it has a good thermal stability (250°C). The synthesized compound was checked for its sensing behaviour with different analytes (metal ions: Cu2+, Cr2+, Mg2+, Cd2+, Mn2+, Zn2+, Pb2+, Hg2+; acids: HCl, H2SO4, HNO3 and ROS: t-BuOOH, KO2, NaOCl) in deionized water and was found to show significant change in intensity with NaOCl and Hg2+. The change in absorption spectra was observed at varied concentrations of NaOCl and Hg2+ solutions in deionized water using UV-Vis. Spectrophotometer.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"26 6","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139384118","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}
In this search organic peroxide has been studied for its potential biological activities in various fields, including medicine and biotechnology. Molecular docking studies have been conducted to predict the binding between organic peroxide and certain biological targets, such as the breast cancer receptor 3hb5-oxidoreductase and the prostate cancer mutant 2q7k-Hormone. The docking results indicate potential interactions between peroxide and these targets. In addition to its potential cytotoxic activity, organic peroxide has been investigated for its antidiabetic activity. The docking results suggest that peroxide binds to the active site of enzymes involved in diabetes, such as α-amylase, pancreatic lipase, and β-glucosidase, with low binding energies. This indicates a potential role for peroxide in the treatment of diabetes. Furthermore, the interaction between peroxide and the antioxidant protein IHD2 (2HCK) has been explored. These computational studies suggest a possible pharmacological role for peroxide in the treatment of Helicobacter pylori (H. pylori) infection. The docking energy between peroxide and Helicobacter pylori adhesin HopQ type I bound to the N-terminal domain of human CEACAM1 indicates that peroxide could be a potential target to inhibit H. pylori infection. It’s important to note that these findings are based on computational methods and molecular docking studies. Further research, including in vitro and in vivo experiments, would be necessary to validate these findings and fully understand the potential benefits and limitations of peroxide in these applications.
在这项研究中，人们对有机过氧化物在医学和生物技术等多个领域的潜在生物活性进行了研究。为了预测有机过氧化物与某些生物靶标（如乳腺癌受体 3hb5-oxidoreductase 和前列腺癌突变体 2q7k-Hormone）的结合情况，进行了分子对接研究。对接结果表明，过氧化物与这些靶标之间存在潜在的相互作用。除了潜在的细胞毒性活性外，有机过氧化物还被研究用于抗糖尿病活性。对接结果表明，过氧化物能以较低的结合能量与α-淀粉酶、胰脂肪酶和β-葡萄糖苷酶等糖尿病相关酶的活性位点结合。这表明过氧化物在治疗糖尿病方面具有潜在作用。此外，还探讨了过氧化物与抗氧化蛋白 IHD2 (2HCK) 之间的相互作用。这些计算研究表明，过氧化物在治疗幽门螺旋杆菌（H. pylori）感染方面可能具有药理作用。过氧化物与人 CEACAM1 N 端结构域结合的幽门螺旋杆菌粘附素 HopQ I 型之间的对接能表明，过氧化物可能是抑制幽门螺旋杆菌感染的潜在靶点。值得注意的是，这些发现是基于计算方法和分子对接研究得出的。要验证这些发现并充分了解过氧化物在这些应用中的潜在益处和局限性，还需要进一步的研究，包括体外和体内实验。
{"title":"In silico antibacterial, anticancer, antioxidant, antidiabetic activity predictions of the dual organic peroxide 2,5-dimethyl-2,5-di(tert-butyl peroxyl)hexane","authors":"M. Abd El-Wahab, M.G. El-Desouky","doi":"10.3233/mgc-230095","DOIUrl":"https://doi.org/10.3233/mgc-230095","url":null,"abstract":"In this search organic peroxide has been studied for its potential biological activities in various fields, including medicine and biotechnology. Molecular docking studies have been conducted to predict the binding between organic peroxide and certain biological targets, such as the breast cancer receptor 3hb5-oxidoreductase and the prostate cancer mutant 2q7k-Hormone. The docking results indicate potential interactions between peroxide and these targets. In addition to its potential cytotoxic activity, organic peroxide has been investigated for its antidiabetic activity. The docking results suggest that peroxide binds to the active site of enzymes involved in diabetes, such as α-amylase, pancreatic lipase, and β-glucosidase, with low binding energies. This indicates a potential role for peroxide in the treatment of diabetes. Furthermore, the interaction between peroxide and the antioxidant protein IHD2 (2HCK) has been explored. These computational studies suggest a possible pharmacological role for peroxide in the treatment of Helicobacter pylori (H. pylori) infection. The docking energy between peroxide and Helicobacter pylori adhesin HopQ type I bound to the N-terminal domain of human CEACAM1 indicates that peroxide could be a potential target to inhibit H. pylori infection. It’s important to note that these findings are based on computational methods and molecular docking studies. Further research, including in vitro and in vivo experiments, would be necessary to validate these findings and fully understand the potential benefits and limitations of peroxide in these applications.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"210 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138997077","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}
According to the structure/property characteristics of polyacids, the design and synthesis of new inorganic organic hybrid materials based on POMs is of great significance for the rapid and effective removal of pollutants in wastewater. In addition, many researchers have synthesized a large number of POMs-based inorganic organic hybrid compounds with organic cations as templates. Based on the above background, in this article, a new supramolecular compound named o-[C20H18N2O4][Mo8O26]0.5.H2O was obtained through hydrothermal method by reacting 1, 2-bis[4-nitrile-pyridine)-N-methylene]phenyldibromide (L1) with (NH4)6Mo7O24.4H2O. The compound was characterized by IR, PXRD, and single crystal X-ray analysis. Single crystal X-ray analysis shows that the compound consists of a [β-Mo8O26] 2–, a dicarboxylic acid chelating ligand and a water molecule. This compound exhibits good catalytic activity towards MB. The degradation rate of MB by photocatalysis of compound 1 was 75.2% . The novelty of this work lies in the synthesis of a cyano-hydrolyzed ligand and the high efficiency of MB degradation of the compound.
根据多元酸的结构/性质特点，设计和合成基于 POMs 的新型无机有机杂化材料对于快速有效地去除废水中的污染物具有重要意义。此外，许多研究人员以有机阳离子为模板合成了大量基于 POMs 的无机有机杂化物。基于上述背景，本文通过水热法将 1, 2-双[4-腈-吡啶)-N-亚甲基]苯基二溴化物（L1）与 (NH4)6Mo7O24.4H2O 反应，得到了一种新的超分子化合物，命名为 o-[C20H18N2O4][Mo8O26]0.5.H2O。该化合物通过红外光谱、PXRD 和单晶 X 射线分析进行了表征。单晶 X 射线分析表明，该化合物由一个 [β-Mo8O26] 2-、一个二羧酸螯合配体和一个水分子组成。这种化合物对甲基溴具有良好的催化活性。通过化合物 1 的光催化作用，甲基溴的降解率为 75.2%。这项工作的新颖之处在于合成了一种氰水解配体，而且该化合物对甲基溴的降解效率很高。
{"title":"Syntheses characterization, and photocatalytic property of an organic-inorganic compound obtained by bromine salt and the β-Mo8O26 anion","authors":"Chen-Fei Ren, Jia-Xuan Li, Zi-Han Li, Xin-Xin Li, Yan-Qi Lu, Hong-Tao Wang, Xing-Xing Zhang, Yuanyuan Li, Yun-Yin Niu","doi":"10.3233/mgc-230064","DOIUrl":"https://doi.org/10.3233/mgc-230064","url":null,"abstract":"According to the structure/property characteristics of polyacids, the design and synthesis of new inorganic organic hybrid materials based on POMs is of great significance for the rapid and effective removal of pollutants in wastewater. In addition, many researchers have synthesized a large number of POMs-based inorganic organic hybrid compounds with organic cations as templates. Based on the above background, in this article, a new supramolecular compound named o-[C20H18N2O4][Mo8O26]0.5.H2O was obtained through hydrothermal method by reacting 1, 2-bis[4-nitrile-pyridine)-N-methylene]phenyldibromide (L1) with (NH4)6Mo7O24.4H2O. The compound was characterized by IR, PXRD, and single crystal X-ray analysis. Single crystal X-ray analysis shows that the compound consists of a [β-Mo8O26] 2–, a dicarboxylic acid chelating ligand and a water molecule. This compound exhibits good catalytic activity towards MB. The degradation rate of MB by photocatalysis of compound 1 was 75.2% . The novelty of this work lies in the synthesis of a cyano-hydrolyzed ligand and the high efficiency of MB degradation of the compound.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"32 24","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139262759","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. Kistan, S. Mohan, S. Mahalakshmi, A. Jayanthi, A. J. Ramya, P. S. Karthik
Photocatalysis using semiconductor metal oxide stands out as a highly effective and efficient method for eliminating organic pollutants from wastewater. This study aims to assess the photocatalytic capabilities of Mn doped ZnO nanocomposites in degrading methylene blue (MB) dye under ultra-violet light exposure. This study details the synthesis of ZnO photocatalysts through a straightforward one-step sol-gel method, incorporating varying levels of Mn-doping (0%, 2% & 4%). The structural and optical attributes were examined using techniques such as powder X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), energy dispersive spectroscopy (EDS) and UV-Vis diffuse reflectance spectra. X-ray diffraction analyses verified the presence of a hexagonal wurtzite crystal structure in all synthesized samples, exhibiting a high degree of crystallinity. In addition, an investigation into the impact of Mn impurities on the photocatalytic performance of ZnO catalysts was conducted in the context of methylene blue (MB) degradation. The experimental findings revealed that the Mn doped ZnO nanoparticles produced exhibited significantly superior photocatalytic performance compared to pure ZnO when used in breaking down methylene blue under UV-light exposure. This study proposes that these Mn doped ZnO could serve as a highly effective photocatalyst for treating water contaminated with certain chemically persistent synthetic organic dyes. The improved photocatalytic capabilities of ZnO nanostructures doped with Mn were ascribed to the synergistic impact of increased surface area in ZnO nanosphere and enhanced efficiency in charge separation resulting from optimized Mn doping. A potential explanation for the heightened photocatalytic performance of Mn-doped ZnO nanostructures is proposed tentatively.
{"title":"Sol-Gel technique, characterization and photocatalytic degradation activity of Manganese doped ZnO nanoparticles","authors":"A. Kistan, S. Mohan, S. Mahalakshmi, A. Jayanthi, A. J. Ramya, P. S. Karthik","doi":"10.3233/mgc-230067","DOIUrl":"https://doi.org/10.3233/mgc-230067","url":null,"abstract":"Photocatalysis using semiconductor metal oxide stands out as a highly effective and efficient method for eliminating organic pollutants from wastewater. This study aims to assess the photocatalytic capabilities of Mn doped ZnO nanocomposites in degrading methylene blue (MB) dye under ultra-violet light exposure. This study details the synthesis of ZnO photocatalysts through a straightforward one-step sol-gel method, incorporating varying levels of Mn-doping (0%, 2% & 4%). The structural and optical attributes were examined using techniques such as powder X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), energy dispersive spectroscopy (EDS) and UV-Vis diffuse reflectance spectra. X-ray diffraction analyses verified the presence of a hexagonal wurtzite crystal structure in all synthesized samples, exhibiting a high degree of crystallinity. In addition, an investigation into the impact of Mn impurities on the photocatalytic performance of ZnO catalysts was conducted in the context of methylene blue (MB) degradation. The experimental findings revealed that the Mn doped ZnO nanoparticles produced exhibited significantly superior photocatalytic performance compared to pure ZnO when used in breaking down methylene blue under UV-light exposure. This study proposes that these Mn doped ZnO could serve as a highly effective photocatalyst for treating water contaminated with certain chemically persistent synthetic organic dyes. The improved photocatalytic capabilities of ZnO nanostructures doped with Mn were ascribed to the synergistic impact of increased surface area in ZnO nanosphere and enhanced efficiency in charge separation resulting from optimized Mn doping. A potential explanation for the heightened photocatalytic performance of Mn-doped ZnO nanostructures is proposed tentatively.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"57 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139266984","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}
Arun K. Dubey, Rajesh K. Yadav, Vittal L. Gole, Satyam Singh, Rajat Singhal, Satyendra K. Pandey, Atul P. Singh
A novel and efficient method has been developed for synthesizing the g-C3N4@CR composite using a simple mingling and heating technique. This method involves the decoration of one-dimensional carmine (CR) onto graphitic carbon nitride (g-C3N4). The light-harvesting composites produced through this process underwent characterization using various spectroscopic techniques, including UV, XRD, FT-IR, Raman, and XPS spectroscopy. To assess the photocatalytic activity of the g-C3N4@CR Composite, its degradation efficiency was investigated by examining its performance in degrading fast green and nitrophenol dyes under outdoor solar light irradiation. The mechanism of degradation for these dyes by the newly designed g-C3N4@CR composite was elucidated through degradation kinetics analysis, involving the determination of parameters such as half-life time, rate constant, and degradation efficiency.
{"title":"Unveiling the power of g-C3N4@CR composite photocatalyst in simulated solar light-assisted degradation of fast green dye and nitrophenol","authors":"Arun K. Dubey, Rajesh K. Yadav, Vittal L. Gole, Satyam Singh, Rajat Singhal, Satyendra K. Pandey, Atul P. Singh","doi":"10.3233/mgc-230070","DOIUrl":"https://doi.org/10.3233/mgc-230070","url":null,"abstract":"A novel and efficient method has been developed for synthesizing the g-C3N4@CR composite using a simple mingling and heating technique. This method involves the decoration of one-dimensional carmine (CR) onto graphitic carbon nitride (g-C3N4). The light-harvesting composites produced through this process underwent characterization using various spectroscopic techniques, including UV, XRD, FT-IR, Raman, and XPS spectroscopy. To assess the photocatalytic activity of the g-C3N4@CR Composite, its degradation efficiency was investigated by examining its performance in degrading fast green and nitrophenol dyes under outdoor solar light irradiation. The mechanism of degradation for these dyes by the newly designed g-C3N4@CR composite was elucidated through degradation kinetics analysis, involving the determination of parameters such as half-life time, rate constant, and degradation efficiency.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"59 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135146616","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}
In this work, we reported isotopic effect in H2@X12N12 and H2O@X12N12 (X = B and Al) molecules at LC-ωPBE/6-311 G(d,p) level of theory. Zero-point energies values (ZPEs) of H2, H2O, H2@X12N12 and H2O@X12N12 molecules were calculated. Isotopes influenced the excess energies attained by molecules due to compression. The changes in ZPE of H2@X12N12 and H2O@X12N12 and those isotopic molecules intensely surpass those of the H2 and H2O molecules, subsequent in the great deuterium and tritium isotope effects. The excess of compression energy (Δ ɛ) obtained by the molecule under compression was sensibly, about 5.00–2.60 (X = B) and 1.48–2.63 (X = Al) kcal/mol. Larger kH/kD and kH/kT values were found in the presence of X = B than X = Al. These outcomes were recommended as a probe for analysis molecular compression of enzymatic positions; they may be significant for exploring extremely great experimental isotope effects in various enzymatic reactions, where they were ascribed to the tunneling.
{"title":"Computational investigation of isotopic effect in H2@X12N12 and H2O@X12N12 (X = B and Al) molecules","authors":"Reza Ghiasi, Alireza Valizadeh, Hoda Pasdar","doi":"10.3233/mgc-230074","DOIUrl":"https://doi.org/10.3233/mgc-230074","url":null,"abstract":"In this work, we reported isotopic effect in H2@X12N12 and H2O@X12N12 (X = B and Al) molecules at LC-ωPBE/6-311 G(d,p) level of theory. Zero-point energies values (ZPEs) of H2, H2O, H2@X12N12 and H2O@X12N12 molecules were calculated. Isotopes influenced the excess energies attained by molecules due to compression. The changes in ZPE of H2@X12N12 and H2O@X12N12 and those isotopic molecules intensely surpass those of the H2 and H2O molecules, subsequent in the great deuterium and tritium isotope effects. The excess of compression energy (Δ ɛ) obtained by the molecule under compression was sensibly, about 5.00–2.60 (X = B) and 1.48–2.63 (X = Al) kcal/mol. Larger kH/kD and kH/kT values were found in the presence of X = B than X = Al. These outcomes were recommended as a probe for analysis molecular compression of enzymatic positions; they may be significant for exploring extremely great experimental isotope effects in various enzymatic reactions, where they were ascribed to the tunneling.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"130 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134945758","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}
In this study, we show that organic peroxide is a useful tool for breaking the viscosity or chain of polypropylene during melt processing to provide a regulated rheology product. Reactive extrusion is used to crosslink peroxide and combine it with polypropylene (PP). To achieve end-use applications with performance targets, stabilizers are required to preserve the polymer’s initial strength, flexibility, and toughness properties. Other additives are added to PP in addition to stabilization in order to enhance or change certain of its properties. With the addition of varying levels of organic peroxide [2,5-Dimethyl-2,5-di (tert-butyl peroxy) hexane]. The use of peroxide in the manufacturing process of polypropylene is a method of breaking in the polymer chains, which can affect its properties, including its MFI. It is possible that increasing the amount of peroxide used leads to a higher degree of branching or cross-linking, which in turn leads to a higher MFI value. However, it is important to note that the relationship between the amount of peroxide used and the resulting MFI values may not be linear and may depend on other factors as well. In addition to the MFI, other properties of the polypropylene were also measured, including shear and melt flow index, melting and crystallization temperatures, flexural and tensile moduli, and yield stress. These properties are important for understanding the mechanical and thermal behavior of the polymer and can be used to optimize its performance for specific applications.
{"title":"Impact of organic peroxide on a moderate molecular weight homo-polypropylene vis breaking, and mechanism of interaction","authors":"M. Abd El-Wahab, M.G. El-Desouky","doi":"10.3233/mgc-230024","DOIUrl":"https://doi.org/10.3233/mgc-230024","url":null,"abstract":"In this study, we show that organic peroxide is a useful tool for breaking the viscosity or chain of polypropylene during melt processing to provide a regulated rheology product. Reactive extrusion is used to crosslink peroxide and combine it with polypropylene (PP). To achieve end-use applications with performance targets, stabilizers are required to preserve the polymer’s initial strength, flexibility, and toughness properties. Other additives are added to PP in addition to stabilization in order to enhance or change certain of its properties. With the addition of varying levels of organic peroxide [2,5-Dimethyl-2,5-di (tert-butyl peroxy) hexane]. The use of peroxide in the manufacturing process of polypropylene is a method of breaking in the polymer chains, which can affect its properties, including its MFI. It is possible that increasing the amount of peroxide used leads to a higher degree of branching or cross-linking, which in turn leads to a higher MFI value. However, it is important to note that the relationship between the amount of peroxide used and the resulting MFI values may not be linear and may depend on other factors as well. In addition to the MFI, other properties of the polypropylene were also measured, including shear and melt flow index, melting and crystallization temperatures, flexural and tensile moduli, and yield stress. These properties are important for understanding the mechanical and thermal behavior of the polymer and can be used to optimize its performance for specific applications.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"65 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135721769","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}
M. Sheikhi, M. Khaleghian, S. Shahab, H. Yahyaei, M. Ahmadianarog
The adsorption of the dibenzothiophene (DBT) molecule upon the boron nitride nanosheet (BNNS) was discussed using the DFT method by M062X/6-311 + G* level of theory in the water solvent. The results of thermochemical parameters display the interaction of the DBT with BNNS is a spontaneous and exothermic process. The UV/Vis absorption analysis was carried out to predict the changes that occurred during the adsorption of the DBT upon the BNNS. Based on the FMO analysis, the value of the energy gap (Eg) of the BNNS reduced after the interaction of the DBT with the BNNS. The negative value of ΔN (-0.0048) of the DBT@BNNS complex confirms the charge transfer from DBT to the BNNS which is inconsistent with the results of the NBO analysis. QTAIM analysis displays an electrostatic interaction between BNNS and DBT. According to the results of NICS calculations, after the interaction of DBT with BNNS, all three rings A, B, and C of DBT have become more aromatic and stable in the presence of the nanosheet magnetic field. We hope that our findings can be used for modeling and designing a suitable adsorbed for the adsorptive desulfurization process.
{"title":"Theoretical investigation of the adsorption behavior of dibenzothiophene molecule on the surface of the pristine boron nitride nanosheet","authors":"M. Sheikhi, M. Khaleghian, S. Shahab, H. Yahyaei, M. Ahmadianarog","doi":"10.3233/mgc-230002","DOIUrl":"https://doi.org/10.3233/mgc-230002","url":null,"abstract":"The adsorption of the dibenzothiophene (DBT) molecule upon the boron nitride nanosheet (BNNS) was discussed using the DFT method by M062X/6-311 + G* level of theory in the water solvent. The results of thermochemical parameters display the interaction of the DBT with BNNS is a spontaneous and exothermic process. The UV/Vis absorption analysis was carried out to predict the changes that occurred during the adsorption of the DBT upon the BNNS. Based on the FMO analysis, the value of the energy gap (Eg) of the BNNS reduced after the interaction of the DBT with the BNNS. The negative value of ΔN (-0.0048) of the DBT@BNNS complex confirms the charge transfer from DBT to the BNNS which is inconsistent with the results of the NBO analysis. QTAIM analysis displays an electrostatic interaction between BNNS and DBT. According to the results of NICS calculations, after the interaction of DBT with BNNS, all three rings A, B, and C of DBT have become more aromatic and stable in the presence of the nanosheet magnetic field. We hope that our findings can be used for modeling and designing a suitable adsorbed for the adsorptive desulfurization process.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"44 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85238847","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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