{"title":"Parametric extraction and internal analysis of fullerene-based polymer bulk heterojunction solar cell","authors":"Paritosh Chamola, P. Mittal","doi":"10.3233/mgc-220038","DOIUrl":"https://doi.org/10.3233/mgc-220038","url":null,"abstract":"This paper present device model simulation describing the current-voltage characteristics of polymer/fullerene bulk heterojunction solar cell. In the research paper an organic photovoltaic device with PPV/PCBM [poly (2-methoxy-5-{3’,7’-dimethyloctyloxy}-p-phenylene vinylene) and {6,6}- phenyl C61-butyric acid methyl ester] was simulated via Silvaco TCAD 2-D simulation tool. PCBM acts as acceptor and PPV is donor. The models used to simulate the device were Langevin for recombination, s.binding and a.singlet. Simulation of these type of devices is an vital approach to project and predict the cell performance. Under the illumination of one sun (AM 1.5) the simulated organic cell showed a short circuit current density (J SC ) of 28 A/m2, open circuit voltage (V OC ) of 0.84 Volt and a fill factor (FF) of 52.51%, the resulting maximum efficiency of the PPV/PCBM organic solar cell is 1.22%.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90556228","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}
{"title":"Retraction notice regarding several articles published in Main Group Chemistry","authors":"","doi":"10.3233/mgc-220954","DOIUrl":"https://doi.org/10.3233/mgc-220954","url":null,"abstract":"","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74625057","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}
N. Sandhu, A. Singh, S. Pandey, V. Ghule, R. K. Tittal, R. Yadav, R. Shrivastava
{"title":"Synthesis, characterization of dialkylated erythrosin B derivatives and their utility as a propitious anti-microbial agent","authors":"N. Sandhu, A. Singh, S. Pandey, V. Ghule, R. K. Tittal, R. Yadav, R. Shrivastava","doi":"10.3233/mgc-220026","DOIUrl":"https://doi.org/10.3233/mgc-220026","url":null,"abstract":"The development of small molecule based drugs as an antimicrobial agent is an important area of research nowadays. In the present work, two new molecular entities based on dialkylated erythrosin B has been synthesized via Arbuzov type of rearrangement using dialkyl sulphite as a reagent in the presence of Et3N. Ethyl and methyl based dialkylated derivatives of erythrosin B were characterized using 1H NMR, 13C NMR and HRMS data. Keeping in mind the biological safety of erythrosin B, synthesized derivatives were checked for their antimicrobial activity against the microbial strains Escherichia coli (E.coli). The two were found to be effective against the E. coli with the antimicrobial activity similar to that of Ampicillin. Further, the trend of antimicrobial activity has been supported by DFT data analysis and it was observed that compound, B with low HOMO (–5.93 eV) and LUMO (–3.11 eV) energies is a better antimicrobial agent than compound A.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72869129","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}
Bahar Ghasemzadeh, Amir Abbas Matin, Mostafa Ebadi, Biuck Habibi
{"title":"Aspergillus niger based lipase-tween 80 aggregates as interfacial activated biocatalyst for biodiesel production: Optimization using response surface methodology","authors":"Bahar Ghasemzadeh, Amir Abbas Matin, Mostafa Ebadi, Biuck Habibi","doi":"10.3233/mgc-220010","DOIUrl":"https://doi.org/10.3233/mgc-220010","url":null,"abstract":"Biodiesel is a renewable energy source, which is produced through transesterification reactions. Despite great attention to develop enzymatic biodiesel production, there are serious obstacles to the industrial development of it such as its cost and slow reaction rate. Along with disadvantages, there are several advantages for enzymatic biodiesel production. Higher purity of fuel and glycerol is known as the most important achievement of enzymatic process. In this study, performance of four different fungi for lipase production was investigated and Aspergillus niger was selected as enzyme source. Lipase production were optimized using experimental design and the optimized factors were determined as pH 5, temperature 30 °C, Potato Dextrose Broth (PDB) 3 % w/v, olive oil 1.50 % v/v, with maximum lipase activity of 42.8±0.51 U/mg. In order to interfacial activation of the lipase, effect of surfactants was studied. Therefore, surfactant-enzyme aggregates were used as biocatalyst for transesterification reaction. Effects of factors on biodiesel yield were studied too. The yield was 96.41±1.20 % at the optimized conditions (methanol/oil molar ratio (5.50:1), enzyme concentration 19 % v/ w, Tween 80 concentration 19 mg L–\u00001, temperature 40 °C and reaction time 46 h).","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138508631","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}
{"title":"Silylation of piroxicam with some silylating reagents, and characterization of them to improve some properties of this drug","authors":"M. Galehassadi, Somayeh Jodeiri, E. Rezaii","doi":"10.3233/mgc-220036","DOIUrl":"https://doi.org/10.3233/mgc-220036","url":null,"abstract":"In this work, we synthesized some organosilicon derivatives of piroxicam. Due to some properties of organosilicon compounds, including increased lipophilicity and thermal stabilization and prodrug for drugs, some silyl ethers of this drug were synthesized and characterized. Increasing of the lipophilic properties of this drug can be very important in the rate of absorption and its effectiveness. We synthesized silyl ethers of this drug, in the next step some copolymers this drug was synthesized. All of compounds were identified by spectroscopic methods.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81105564","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}
{"title":"Study on the mechanism and thermodynamics of potassium leaching from phosphorus-potassium associated ore","authors":"Yan Zhu, Liang Li, Quan Qi","doi":"10.3233/mgc-210177","DOIUrl":"https://doi.org/10.3233/mgc-210177","url":null,"abstract":"This paper has mainly focused on the technology of transforming potassium minerals from phosphate-potassium associated minerals into soluble potassium by acid hydrolysis, and discussed the leaching mechanism of potassium in the process of leaching. As it is shown from the research, in the acid leaching system, [H +] = 8.71 mol L–1, m NH4F:m phosphorushboxpotassiumassociatedore = 0.25, the leaching rate of potassium reaches 74% at 413 K for 2 h. And the release of potassium ion is the result of the interaction of “oxidation” and “ion exchange”. It was found from the Eh-pH diagram of K-(Si)-(P)-(F)-H2O system that, when P-F or Si-F appeared in K-H2O system, the K + stable region became narrow, and the excess fluorine was not conducive to the stability of K + in aqueous solution.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78052998","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}
{"title":"Theoretical study on the cycloaddition reaction of phosphenium cation and formaldehyde","authors":"Jiandong Sun, Xiaojun Tan, Huilian Xu, Xiujun Zhang, Yan He, Jinsong Gu","doi":"10.3233/mgc-220037","DOIUrl":"https://doi.org/10.3233/mgc-220037","url":null,"abstract":"The mechanism of cycloaddition reaction between phosphenium cation and phosphindene with formaldehyde has been systematically investigated at the B3LYP/6-311++G(d,p) level of theory in order to better understand the reactivity for the valence isoelectronic of carbene. Phosphenium cation acts as an electrophilic reagent and accepts σ electrons of formaldehyde to form a complex in the first addition step. The greater the positive charge on phosphorus atom in phosphenium cation, the more stable the formed complex is. Introduction of substituents will decrease positive charge on phosphorus atom in phosphenium cation. The order of positive charge on phosphorus atom is HP+–F > HP+–OH > HP+–NH2, which is consistent with their Lewis acidities. The complex transforms to a three-membered ring product via a transition state in the second cyclization step. The product is less stable than the complex due to its tension of small ring.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78421655","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}
{"title":"Microstructural, surface and electrochemical properties of electrodeposited Ni-WC nanocomposites coatings","authors":"Lahag Lemya, B. Hachemi, Guettaf Temam Elhachmi","doi":"10.3233/mgc-210146","DOIUrl":"https://doi.org/10.3233/mgc-210146","url":null,"abstract":"In this work, we study the influences of nano-sized WC particles (diameter size of ∼50 nm), concentrations on the structure, surface morphology, mechanical and electrochemical properties of Ni-WC composite coatings electrodeposited on pretreated copper substrates. The corrosion behavior of Ni-WC composite coatings was studied by the potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) methods in two corrosion media (0.1 M HCl) and (3.5% NaCl). EDS analysis affirms that WC is the incorporated particles and nickel is the blinder metal. The incorporation of WC particles in the nickel matrix forms heterogeneous deposits that contain deep and narrow pores. XRD pattern indicates good crystal structure with (110), (111), (200) and (311) preferred growth orientations. The reinforcement of Ni matrix by nan-sized WC particles refines the grains size of the coatings. Microhardness and roughness of the deposits increase with the increase of WC concentration in the electrolyte bath. Based on the lowest corrosion density and the highest charge transfer resistance value, corrosion tests show that the samples 4 g/L and 1 g/L immersed in the corrosive media of 3.5% NaCl and 0.1 M HCl are the optimum conditions, respectively.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85348269","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}
Shumail Hoor, Tahira Hassan, Barkatullah, S. Khalid, N. Akhtar, A. Al-Qahtani, Afaf A Aldahish, T. Alqahtani, H. M. Alharbi, Reem M Gahtani
{"title":"GC-MS analysis of Taraxacum officinale flowers and investigation of antimicrobial, anti-pellicle & anti-biofilm activities","authors":"Shumail Hoor, Tahira Hassan, Barkatullah, S. Khalid, N. Akhtar, A. Al-Qahtani, Afaf A Aldahish, T. Alqahtani, H. M. Alharbi, Reem M Gahtani","doi":"10.3233/mgc-210133","DOIUrl":"https://doi.org/10.3233/mgc-210133","url":null,"abstract":"Plants synthesize large amount of useful and complex products which have no obvious metabolic and growth functions. These complex materials are said to be as secondary metabolites—phytochemicals which are plants active compounds possessing the potential to inhibit diseases. The purpose of the recent study was to investigate the pharmaceutical values of the flowers of Taraxacum officinale, for antimicrobial, anti-pellicle and anti-biofilm properties. Metanolic extracts with chloroform and n-hexane fractions against selected different bacterial (E.coli, P.aeruginosa, S.aureus, S.typhi) and fungal (F.oxysporum, A.niger, A.alternata, A.Terreus) strains were tested and GC-MS, FTIR and HPLC techniques, for detection of various secondary metabolites which are responsible for these activities, were performed. In antimicrobial assay, the result of the methanolic extract and fractions of the flowers was found to be effective against the tested bacterial and fungal strains. The GC-MS and FTIR analysis of chloroform fractions of T. officinale flowers reported the presence of a wide range of phytochemicals and secondery metabolites liable for the biological activities that can be purified in future for the synthesis of noval improved and valuable pharmaceutical products.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82147424","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}
{"title":"Al2O3-coated LiNi0.8Co0.15Al0.05O2/ graphene composite as a high-performance cathode material for lithium-ion battery","authors":"M. M. Loghavi, M. Babaiee, R. Eqra","doi":"10.3233/mgc-220025","DOIUrl":"https://doi.org/10.3233/mgc-220025","url":null,"abstract":"A cathode material composite containing Al2O3-coated LiNi0.8Co0.15Al0.05O2 (NCA) and graphene was prepared via a combination of ultrasonication and mechanical ball milling. No changes were observed in the crystalline structure of this material relative to the bare and Al2O3-coated LiNi0.8Co0.15Al0.05O2 materials based on the XRD spectrum. SEM images indicated that graphene was well distributed between the active material particles. The composite material was compared with the bare and Al2O3-coated active materials by electrochemical tests to evaluate its performance in the lithium-ion battery. The resistance values of the solid-electrolyte interphase layer and charge transfer were investigated during cycling by electrochemical impedance spectroscopy. The composite material provided the lowest resistance values with high stability during cycling. The capacity retention of the composite material was 27.7% more in comparison to the bare material during 50 cycles of charge/discharge at a 0.5C rate. Remarkably, the rate capability was improved by using the composite material, with a specific capacity of over 130.9 mAh g–1 at a 3C rate, which means delivering 62.9 mAh g–1 more capacity than the bare NCA. Graphene improved capacity retention and rate capability through the creation of a protective layer on the particles and providing a conductive medium in the electrode structure.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81476404","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}