Journal of Sulfur Chemistry最新文献_第10页

DFT studies on exposure of sulfur impregnated and sulfur functionalized activated carbon to Hg0 vapors 硫浸渍和硫功能化活性炭暴露于Hg0蒸汽的DFT研究

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-11-02 DOI: 10.1080/17415993.2023.2236264

Hari Desai , A. Kannan

{"title":"DFT studies on exposure of sulfur impregnated and sulfur functionalized activated carbon to Hg0 vapors","authors":"Hari Desai , A. Kannan","doi":"10.1080/17415993.2023.2236264","DOIUrl":"10.1080/17415993.2023.2236264","url":null,"abstract":"<div><div>For removal of poisonous vapor emissions such as mercury, it is necessary to select suitable materials based on an understanding of their properties and interactions with the vapor. As mercury has a high affinity towards sulfur, it’s adsorption using sulfur-impregnated activated carbon was explored in this study. The impregnation of sulfur on activated carbon followed by the adsorption of Hg0 vapors was computationally investigated using DFT simulations. Sulfur adsorption was investigated on activated carbon with armchair edge, zigzag edge, and graphene surface. Sulfur adsorption was investigated on activated carbon with edge functional groups such as hydroxyl and carboxylic acid. Activated carbon with edge functional groups such as sulfonic acid, sulfenic acid, and sulfinic acid was further investigated for the adsorption of Hg0 vapors. Among the edge functional groups on the activated carbon, the hydroxyl group was most favored for sulfur adsorption and, subsequently, Hg0 vapors. This was quantified in terms of shortest bond lengths, strongest binding energies, and maximum charge transfer. Among the sulfur-containing functional groups on activated carbon, sulfenic acid was the most favored for the adsorption of Hg0 vapors. Transition state calculations were carried out, and a reaction pathway was proposed for the adsorption of Hg0 on sulfur-impregnated activated carbon.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"44 6","pages":"Pages 762-778"},"PeriodicalIF":2.1,"publicationDate":"2023-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43633795","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Deep eutectic solvents with ultrasonic energy as an environmentally benign and green approach for the synthesis of bisthioglycolic acid derivatives 深共晶溶剂与超声能量作为一种绿色环保的合成双巯基乙酸衍生物的方法

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-11-02 DOI: 10.1080/17415993.2023.2242994

Gobind Kumar , Parvesh Singh , Gaurav Bhargava , Baljinder Singh Gill , Jaspreet Kaur Rajput , Rupesh Kumar

引用次数: 0

Iodine-mediated oxidative N–S bond formation: a facile one-pot synthetic approach to 1,2,4-benzothiadiazine 1,1-dioxides under transition metal-free conditions 碘介导的氧化N-S键形成:无过渡金属条件下1,2,4-苯并噻唑二嗪1,1-二氧化物的简易一锅合成方法

IF 2.2 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-06-01 DOI: 10.1080/17415993.2022.2164693

Sümeyye Buran Uğur , Şengül Dilem Doğan

引用次数: 0

Aqueous microwave assisted novel synthesis of isothiocyanates by amine catalyzed thionation of isocyanides with Lawesson's reagent 用Lawesson试剂胺催化硫代异氰酸酯合成异硫氰酸酯

IF 2.2 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-06-01 DOI: 10.1080/17415993.2022.2164196

Sodeeq Aderotimi Salami , Vincent J. Smith , Rui W.M. Krause

{"title":"Aqueous microwave assisted novel synthesis of isothiocyanates by amine catalyzed thionation of isocyanides with Lawesson's reagent","authors":"Sodeeq Aderotimi Salami , Vincent J. Smith , Rui W.M. Krause","doi":"10.1080/17415993.2022.2164196","DOIUrl":"10.1080/17415993.2022.2164196","url":null,"abstract":"<div>A green and sustainable chemistry approach for organic synthesis is described here, which involves microwave exposure of reactants in the presence of water. A general, practical, and highly efficient protocol for the preparation of a broad range of functionalized isothiocyanates has been developed from their corresponding isocyanides using Lawesson's reagent and catalytic amount of amine bases, particularly triethylamine under microwave irradiation conditions. As opposed to established approaches that employ toxic or volatile electrophilic liquids (thiophosgene, its derivatives, or CS2). In addition, these compounds were synthesized also by conventional heating procedures for comparison. Comparison between conventional and microwave-assisted synthesis was carried out by comparing total reaction time and percentage yield. The results suggest that microwave-assisted syntheses lead to higher yields within very short reaction times.From isocyanides to isothiocyanates using Lawesson’s reagent in the presence of triethylamine under conventional and microwave heating conditions.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"44 3","pages":"Pages 269-281"},"PeriodicalIF":2.2,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49037679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Property and reactivity of polyselenides and polysulfides: a quantum chemistry study 多硒化物和多硫化物的性质和反应性的量子化学研究

IF 2.2 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-06-01 DOI: 10.1080/17415993.2022.2152284

Hui-Chu Pi , Ching-Han Hu

引用次数: 0

Metal complexes of new thiocarbohydrazones of Cu(I), Co(II), and Ni(II); identification by NMR, IR, mass, UV spectra, and DFT calculations Cu(I)、Co(II)和Ni(II)新型硫代碳腙的金属配合物鉴定通过核磁共振，红外，质量，紫外光谱，和DFT计算

IF 2.2 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-06-01 DOI: 10.1080/17415993.2022.2145846

Ashraf A. Aly , Elham M. Abdallah , Salwa A. Ahmed , Mohamed K. Awad , Mai M. Rabee , Sara M. Mostafa , Stefan Bräse

{"title":"Metal complexes of new thiocarbohydrazones of Cu(I), Co(II), and Ni(II); identification by NMR, IR, mass, UV spectra, and DFT calculations","authors":"Ashraf A. Aly , Elham M. Abdallah , Salwa A. Ahmed , Mohamed K. Awad , Mai M. Rabee , Sara M. Mostafa , Stefan Bräse","doi":"10.1080/17415993.2022.2145846","DOIUrl":"10.1080/17415993.2022.2145846","url":null,"abstract":"<div>Substituted thiocarbohydrazones were synthesized to study their complexation capability towards Cu(I), Co(II), and Ni(II) salts. The Cu(I) complexes showed ligation of one mole of Cu(I)Br to one of the synthesized ligands to form a cationic–anionic metal complex. Co(II) and Ni(II) complexes were determined due to the chelating of equal equivalents of both ligands and metal salts to form monodentate metal dihalogenated complexes. Metal complexes were characterized by mass spectrometry, IR, NMR, UV spectra, and elemental analyses. Theoretical calculations were performed using density functional theory (DFT) at the B3LYP level with 6–31 + G(d) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations were performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry, the HOMO (highest occupied molecular orbital), the LUMO (lowest unoccupied molecular orbital), the molecular electrostatic potential (MEP), reactivity index (ΔE), dipole moment (D), global hardness (η), softness (σ), electrophilicity index (ω), and chemical potential. The calculations confirmed that the investigated complexes have a reliable geometry, agreeing with the experimental observation.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"44 3","pages":"Pages 282-303"},"PeriodicalIF":2.2,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48303097","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Platinum(II) and palladium(II) complexes mediated by β-hydroxy-dithioesters ferrocenyl derivatives: synthesis, characterization and antiproliferative activity β-羟基二硫代酯-二茂铁衍生物介导的铂（II）和钯（II）配合物的合成、表征及抗增殖活性

IF 2.2 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-06-01 DOI: 10.1080/17415993.2022.2152285

Micheal K. Farh , Ikrame Louzi , Hassan Abul-Futouh , Helmar Görls , Norman Häfner , Ingo B. Runnebaum , Wolfgang Weigand

{"title":"Platinum(II) and palladium(II) complexes mediated by β-hydroxy-dithioesters ferrocenyl derivatives: synthesis, characterization and antiproliferative activity","authors":"Micheal K. Farh , Ikrame Louzi , Hassan Abul-Futouh , Helmar Görls , Norman Häfner , Ingo B. Runnebaum , Wolfgang Weigand","doi":"10.1080/17415993.2022.2152285","DOIUrl":"10.1080/17415993.2022.2152285","url":null,"abstract":"<div>Ferrocene and its derivatives compounds have shown a significant role in medicinal organometallic chemistry as an antiparasitic or antibacterial. Therefore, we herein report on the utilization of dithioesters ferrocenyl derivatives as proligands for the synthesis of heteroleptic platinum(II) and homoleptic palladium(II) complexes bearing a conserved O,S binding moiety. The resulting complexes [Pt(L1)(DMSO)Cl] (1), [Pt(L2)(DMSO)Cl] (2), [Pt(L3)(DMSO)Cl] (3), [Pd(L1)2] (4), [Pd(L2)2] (5), and [Pd(L3)2] (6), in which HL1 = methyl 3-hydroxy-3-ferroceneprop-2-enedithioate, HL2 = ethyl 3-hydroxy-3-ferroceneprop-2-enedithioate and HL3 = propyl 3-hydroxy-3-ferroceneprop-2-enedithioate, were fully characterized employing a variety of analytical techniques (NMR spectroscopy, elemental analysis, and mass spectrometry and X-ray structure determination of complexes 2 and 6). Cytotoxicity assays of the synthesized ligands as well as the Pt/Pd metal complexes showed low toxicity towards ovarian cancer cells, but the compounds are not affected by cisplatin resistance mechanisms. Pt(II) complexes exhibited the highest activity, and the alkyl substituent strongly influenced the activity of these complexes and the free ligands. The cytotoxic activity increases with the length of the alkyl chain with 3 exhibiting a mean IC50 of 56 µM.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"44 3","pages":"Pages 320-335"},"PeriodicalIF":2.2,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48808203","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of novel adamantane-containing dihydropyrimidines utilizing Biginelli condensation reaction 利用Biginelli缩合反应合成新型含金刚烷二氢嘧啶

IF 2.2 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-06-01 DOI: 10.1080/17415993.2023.2166348

Mina Abkar Aras , Adeleh Moshtaghi Zonouz

引用次数: 2

The synthesis of biologically active 1-sulfonyl-1, 2, 3-triazoles from sulfonyl azides and alkynes: a focus review 由磺酰叠氮化物和炔烃合成具有生物活性的1-磺酰基-1,2,3-三唑：综述

IF 2.2 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-06-01 DOI: 10.1080/17415993.2022.2149266

Mustafa M. Kadhim , Evan Abdulkareem Mahmood , Mohammad Reza Poor Heravi , Somayeh Soleimani-Amiri , Abdol Ghaffar Ebadi , Esmail Vessally

引用次数: 1

Synthesis, spectroscopic characterization, biological activity, and conducting properties of functionalized Ni(II) dithiocarbamate complexes with solvent extraction studies of the ligands 功能化二硫代氨基甲酸镍配合物的合成、光谱表征、生物活性和导电性能及溶剂萃取研究

IF 2.2 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-06-01 DOI: 10.1080/17415993.2022.2157680

Vinay Kumar Maurya , Lal Bahadur Prasad , Anupam Singh , Kunal Shiv , Akhilesh Prasad

{"title":"Synthesis, spectroscopic characterization, biological activity, and conducting properties of functionalized Ni(II) dithiocarbamate complexes with solvent extraction studies of the ligands","authors":"Vinay Kumar Maurya , Lal Bahadur Prasad , Anupam Singh , Kunal Shiv , Akhilesh Prasad","doi":"10.1080/17415993.2022.2157680","DOIUrl":"10.1080/17415993.2022.2157680","url":null,"abstract":"<div>A series of new nickel(II) dithiocarbamate complexes of general formula [M L2], (where L=benzyl(4-fluorobenzyl)carbamodithioate (L1), benzyl(4-cyanobenzyl)carbamodithioate (L2), ethyl(4-methylbenzyl)carbamodithioate (L3), (4-methoxybenzyl) (naphthalen-1-ylmethyl)carbamodithioate (L4) and ethyl(4-methoxybenzyl)carbamodithioate (L5)) have been synthesized, and characterized via elemental analysis, FT-IR, electronic spectra, 1H NMR, 13C NMR, Mass spectrometry and Thermogravimetric analysis (TGA). The continuous variation method (Job's method) was used to determine the stoichiometry of the complexes. TGA was used to analyze the thermal decomposition behavior of metal complexes in nitrogen atmosphere. As a result of the thermal decomposition process, all of the complexes produced NiS as the final product. X-ray Diffraction (XRD), Energy dispersive X-ray analysis (EDAX), and Transmission electron microscopy (TEM) studies confirm the formation of NiS nanomaterial. Crystalline size of NiS was obtained between 19.97 to 21.35nm range by applying the Scherrer equation using XRD. Solid-state electrical conductivities reveal that all the complexes behave as a semiconductor at room temperature. All the synthesized dithiocarbamate ligands and complexes were screened against five human bacterial pathogens (Escherichia coli, Staphylococcus aureus, Salmonella typhi, Aeromonas hydrophila, and Shigella boydii) by disc diffusion method. Solvent extraction studies show that the ligand has strong extractability towards metal ions in a basic medium (pH=10).</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"44 3","pages":"Pages 336-353"},"PeriodicalIF":2.2,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48565938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2