Phosphorus, Sulfur, and Silicon and the Related Elements最新文献

In situ formation of the electrophilic phenylselenenyl sulfate triggered by light 光引发的亲电苯基硒硫酸盐的原位形成

IF 1.4 4区化学

Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-06-02 DOI: 10.1080/10426507.2024.2349315

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Discovery of in silico pharmacokinetic characteristics, drug-likeness, computational and experimental pKa values of selected unnatural fatty acid derivatives 发现某些非天然脂肪酸衍生物的硅药代动力学特征、药物相似性、计算和实验 pKa 值

IF 1.4 4区化学

Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-06-02 DOI: 10.1080/10426507.2024.2396442

{"title":"Discovery of in silico pharmacokinetic characteristics, drug-likeness, computational and experimental pKa values of selected unnatural fatty acid derivatives","authors":"","doi":"10.1080/10426507.2024.2396442","DOIUrl":"10.1080/10426507.2024.2396442","url":null,"abstract":"<div><div>The objective of this study was to synthesize a series of unnatural fatty acid derivatives, which have been identified as possessing distinctive properties and potential as new drug candidates. In light of the aforementioned considerations, it is imperative that the physicochemical profiles of these derivatives and their analogues be evaluated prior to the commencement of clinical trials, with a view to ascertaining their pharmacokinetic properties. In order to gain a deeper understanding of this phenomenon, a series of experimental and theoretical studies have been conducted. The pKaexp values of these derivatives were determined for the first time by potentiometric titration. These derivatives, and in particular compounds C-E, display satisfactory physicochemical properties and medicinal chemistry. As a consequence of the related prediction studies, it was observed that the molecules A1-B violated the Lipinski rule by only one criterion, whereas the compounds C-E did not violate it at all. With the exception of compounds A1-A3, compounds B-E exhibit good oral bioavailability. All compounds demonstrated acceptable toxicity profiles, although further in vivo and in vitro laboratory studies are recommended to provide more detailed insights. Furthermore, all molecules were identified as bioactive protease and enzyme inhibitors.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142198083","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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Novel magnetic properties of nanostructured Fe50Cr40P10 (wt.%) powders 纳米结构 Fe50Cr40P10（重量百分比）粉末的新型磁性能

IF 1.4 4区化学

Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-06-02 DOI: 10.1080/10426507.2024.2395256

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A theoretical investigation of the competition between σ- and π-holes on the stability of the complexes resulting from the interaction between the COCl2 and OCY molecules (Y = S, Se, and Te) 关于 COCl 2 和 OCY 分子（Y = S、Se 和 Te）相互作用产生的σ孔和π孔对配合物稳定性的竞争的理论研究

IF 1.4 4区化学

Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-06-02 DOI: 10.1080/10426507.2024.2378049

{"title":"A theoretical investigation of the competition between σ- and π-holes on the stability of the complexes resulting from the interaction between the COCl2 and OCY molecules (Y = S, Se, and Te)","authors":"","doi":"10.1080/10426507.2024.2378049","DOIUrl":"10.1080/10426507.2024.2378049","url":null,"abstract":"<div><div>Carbonyl dichloride (COCl2), also known as phosgene, is a highly toxic gas, whose exposure or acute inhalation causes severe respiratory complications, such as pulmonary edema, pulmonary emphysema, and even death. In this study, we theoretically investigated the complexes formed by the interaction between the COCl2 (phosgene) and OCY molecules (Y = S, Se, and Te). Complex geometry optimization yielded three distinct types of conformations. Conformation-I complexes were stabilized by two concurring chalcogen-bonding interactions (i.e. O⋯Y and Cl⋯Y) by forming a ring structure. However, only a single linear interaction (O⋯C) or (O⋯Cl) occurred in conformation-II and III complexes, forming complexes with the nature of tetrel and halogen bonds, respectively. According to the results of the molecular electrostatic potential (MEP), interaction energy (ΔET), natural bond orbital (NBO), and so on, the σ-hole of the Y atom in the OCY molecule exhibited higher acidic strength and formed more stable complexes than those resulting from the σ- and π-holes of the COCl2 molecule.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141641660","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}

引用次数: 0

Probing the limits of tetraalkylthiuram disulfide synthesis by direct reaction of secondary amines with CS2: The structures of Cy2NC(S)SSC(S)NCy2 and Cy2NC(S)SSSSC(S)NCy2 通过仲胺与 CS2 的直接反应探索四烷基秋兰姆二硫化物合成的极限：Cy2NC(S)SSC(S)NCy2 和 Cy2NC(S)SSSSC(S)NCy2 的结构

IF 1.4 4区化学

Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-06-02 DOI: 10.1080/10426507.2024.2396436

{"title":"Probing the limits of tetraalkylthiuram disulfide synthesis by direct reaction of secondary amines with CS2: The structures of Cy2NC(S)SSC(S)NCy2 and Cy2NC(S)SSSSC(S)NCy2","authors":"","doi":"10.1080/10426507.2024.2396436","DOIUrl":"10.1080/10426507.2024.2396436","url":null,"abstract":"<div><div>Reaction of Cy2NH with CS2 in NaOH/H2O, followed by oxidation with I2, yields a complex mixture that includes the tetracyclohexylthiuram disulfide, Cy2NC(S)SSC(S)NCy2, in mixture with S8 and the tetrasulfide Cy2NC(S)SSSSC(S)NCy2. Direct reaction of 2 eq of Cy2NH with CS2 in EtOH, followed by I2 oxidation, does not yield isolable Cy2NC(S)SSC(S)NCy2, even though other tetraalkylthiuram disulfides are effectively produced by this protocol. Deprotonation of Cy2NH with tBuLi, followed by treatment with CS2 and then oxidative coupling with I2 yields Cy2NC(S)SSC(S)NCy2 in ∼74% yield, suggesting secondary amines that are branched at the α carbon may generally require this lattermost approach to the corresponding tetraalkylthiuram disulfide. Evaporation of an Et2O solution of the crude product mixture obtained from the CS2/NaOH/H2O reaction yielded a triclinic form of Cy2NC(S)SSC(S)NCy2, which contained two independent molecules in its asymmetric unit with opposite C2 handedness. This same product mixture contained Cy2NC(S)SSSSC(S)NCy2, which was identified crystallographically in monoclinic C2/c and is the first such tetrasulfide to be characterized by X-ray diffraction. A second polymorph of Cy2NC(S)SSC(S)NCy2, obtained by evaporation of an acetone solution, is disordered across a mirror plane in monoclinic P21/m. This monoclinic polymorph of Cy2NC(S)SSC(S)NCy2 is the only tetraalkylthiuram disulfide found to crystallize on a mirror plane.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142198078","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Removal of an organophosphate insecticide from aqueous media using phyllosilicate clay: multivariable optimization, nonlinear kinetic modelling and thermodynamic study 利用植硅体粘土去除水介质中的有机磷杀虫剂：多变量优化、非线性动力学建模和热力学研究

IF 1.4 4区化学

Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-06-02 DOI: 10.1080/10426507.2024.2396443

{"title":"Removal of an organophosphate insecticide from aqueous media using phyllosilicate clay: multivariable optimization, nonlinear kinetic modelling and thermodynamic study","authors":"","doi":"10.1080/10426507.2024.2396443","DOIUrl":"10.1080/10426507.2024.2396443","url":null,"abstract":"<div><div>The excessive and irrational use of organophosphate insecticides in our lives has resulted in a serious environmental problem, necessitating the proposal of novel and cost-effective plans to remove these organophosphate insecticides from agricultural or industrial wastewater. In this approach, we investigated the use of phyllosilicate clay as a low-cost and environmentally friendly adsorbent to eliminate an organophosphate insecticide (Diazinon DZN) from an aqueous medium. To achieve an adequate elimination of this insecticide from contaminated water, three main parameters including clay dose (<math><mrow><msub><mrow><mi>D</mi></mrow><mrow><mi>c</mi></mrow></msub></mrow></math>) (0.1–1.5 g L−1), medium pH (5–9), and initial DZN concentrations (<math><mrow><msub><mrow><mi>C</mi></mrow><mrow><mtext>DZN</mtext></mrow></msub></mrow></math>) (55–40 mg L−1) were optimized using a multivariable optimization based on Box-Behnken Design (BBD). The response surface method (RSM) and composite desirability function technique were used to find the ideal conditions for the three input variables and the adsorption amount (<math><mrow><msub><mrow><mi>Q</mi></mrow><mrow><mi>e</mi></mrow></msub></mrow><mo>)</mo></math> was selected as the output variable. The higher adsorption amount (<math><mrow><msub><mrow><mi>Q</mi></mrow><mrow><mtext>max</mtext></mrow></msub></mrow><mo>)</mo></math> was achieved with an adsorbent amount of 1.5 g L−1 in an acidic medium (pH = 5) at room temperature and a Diazinon initial dose of 25.85 mg L−1, with a maximum adsorbent loading of 12.20 mg g−1. The nonlinear modeling study showed that the adsorption kinetics of Diazinon follows the pseudo-second-order model. The thermodynamic study shows that the DZN removal process is exothermic, spontaneous, and of a stable configuration.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142198081","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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A novel [4 + 2] cycloaddition reaction involving Lawesson’s reagent. Structure and specific fragmentations of a new cyclic 1,2-thiaphosphinane-4-one 涉及 Lawesson 试剂的新型 [4 + 2] 环加成反应。一种新的环状 1,2-噻吩-4-酮的结构和特异性片段

IF 1.4 4区化学

Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-06-02 DOI: 10.1080/10426507.2023.2281477

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Topological characterization of PETAA and bismuth(III) iodide: Flair drug carriers and therapeutic agents PETAA 和碘化铋（III）的拓扑特征：新型药物载体和治疗剂

IF 1.4 4区化学

Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-06-02 DOI: 10.1080/10426507.2024.2384730

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Formation, functionalization and interconversion of sulfur containing functional groups in mechanochemical conditions 机械化学条件下含硫官能团的形成、官能团化和相互转化

IF 1.4 4区化学

Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-06-02 DOI: 10.1080/10426507.2023.2281474

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Synthesis and polyester printing applications of transition metal complexes of tridentate 5-(m-tolyldiazenyl)salicylaldehyde thiosemicarbazone derivatives 5-(间-甲苯基)水杨醛硫代氨基脲衍生物的三叉过渡金属配合物的合成及聚酯印花应用

IF 1.4 4区化学

Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-05-03 DOI: 10.1080/10426507.2024.2357365

{"title":"Synthesis and polyester printing applications of transition metal complexes of tridentate 5-(m-tolyldiazenyl)salicylaldehyde thiosemicarbazone derivatives","authors":"","doi":"10.1080/10426507.2024.2357365","DOIUrl":"10.1080/10426507.2024.2357365","url":null,"abstract":"<div>Thiosemicarbazone metal complexes are intriguing molecules with a variety of applications in several fields, including the pharmaceutical sector, analytical chemistry, and textile industries. Here, we designed and synthesized 12 transition metal complexes based on thiosemicarbazone as a tridendate group and azo moiety as a chromophore part, in addition to evaluating their color strength and fastness properties. The tridentate ligand derivatives of 5-(m-tolyldiazenyl)salicylaldehyde thiosemicarbazone reacted with four transition metal salts (copper, cobalt, nickel, and iron salts) in refluxing alkaline ethanol to afford the corresponding thiosemicarbazone complexes. The ligands behaved as double-deprotonated tridentate ligands that connected to the transition metal ions through the deprotonation of phenolic-OH and thiol-SH, as well as the azomethine nitrogen atom, to generate fused five- and six-membered heterocycle rings. The obtained metal complexes were characterized by elemental analyses, atomic absorption, IR, and UV–Vis spectra. The color strength and fastness properties of the printed fabrics were tested, showing good to excellent properties.</div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2024-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141508276","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}

引用次数: 0