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

{"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":"Mohammadmehdi Moradkhani ,&nbsp;Ali Naghipour ,&nbsp;Yunes Abbasi Tyula","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 (ΔE^T), 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":"199 6","pages":"Pages 486-495"},"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}

{"title":"Discovery of in silico pharmacokinetic characteristics, drug-likeness, computational and experimental pKa values of selected unnatural fatty acid derivatives","authors":"Mehmet Suat Aksoy ,&nbsp;Ayhan Yıldırım","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 pKa_exp values of these derivatives were determined for the first time by potentiometric titration. These derivatives, and in particular compounds <strong>C</strong>-<strong>E</strong>, display satisfactory physicochemical properties and medicinal chemistry. As a consequence of the related prediction studies, it was observed that the molecules <strong>A1</strong>-<strong>B</strong> violated the Lipinski rule by only one criterion, whereas the compounds <strong>C</strong>-<strong>E</strong> did not violate it at all. With the exception of compounds <strong>A1</strong>-<strong>A3</strong>, compounds <strong>B</strong>-<strong>E</strong> exhibit good oral bioavailability. All compounds demonstrated acceptable toxicity profiles, although further <em>in vivo</em> and <em>in vitro</em> 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":"199 6","pages":"Pages 520-535"},"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}

{"title":"Novel magnetic properties of nanostructured Fe50Cr40P10 (wt.%) powders","authors":"Meriem Kettache ,&nbsp;Samah Adjmi ,&nbsp;Rachid Siab ,&nbsp;Wassila Tebib ,&nbsp;Saida Boukeffa ,&nbsp;Locif Redouani ,&nbsp;Mohamed Bououdina","doi":"10.1080/10426507.2024.2395256","DOIUrl":"10.1080/10426507.2024.2395256","url":null,"abstract":"<div><div>The purpose of this investigation is to examine the evolution of phase formation, structural, microstructural, and magnetic properties of the Fe₅₀Cr₄₀P₁₀ (wt.%) powder mixture as a function of milling time. The Rietveld refinements of X-ray diffraction patterns indicated the formation of two <em>bcc</em> chromium solid solutions, Fe₃₃Cr₂ and Fe₂Cr₅, embedded within α-Fe (P) solid solution. The magnetic measurements reveal a ferromagnetic behavior regardless of milling time, but highlight a new behavior of phosphorus as an alphagen element to promote the alpha iron chromium solid solution formation with lower hysteresis loss energy and maximum values of the magnetic properties (coercivity, H_c, nucleation field, H_n, initial µ_i and maximum µ_max magnetizations permeabilities as well as the hysteresis loss energy E_HL). The evolution of magnetic fields has been correlated with the evolution of &lt;<em>L</em>&gt;, rms &lt;σ²&gt;^1/2, and dislocation density ρ.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 6","pages":"Pages 505-511"},"PeriodicalIF":1.4,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142420725","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":"In situ formation of the electrophilic phenylselenenyl sulfate triggered by light","authors":"","doi":"10.1080/10426507.2024.2349315","DOIUrl":"10.1080/10426507.2024.2349315","url":null,"abstract":"<div><div>Ammonium persulfate is a mild oxidant capable of oxidizing the selenium-selenium bond through thermal activation or under drastic acid catalysis. In this paper we highlight that this reaction can be activated photochemically, starting from diphenyl diselenide in the absence of any organic or and/or metallic photocatalyst or additive. The protocol was applied to a well-known panel of selenoalkoxylation reactions and the obtained results clearly indicate the involvement of an electrophilic selenium reagent.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 6","pages":"Pages 470-477"},"PeriodicalIF":1.4,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140927448","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":"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":"Saikat Mishra ,&nbsp;Gayathri Ragunathan ,&nbsp;Joel T. Mague ,&nbsp;Xiaodong Zhang ,&nbsp;James P. Donahue","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)NCy_2, even though other tetraalkylthiuram disulfides are effectively produced by this protocol. Deprotonation of Cy₂NH with <em>t</em>BuLi, 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 <em>C</em>₂ handedness. This same product mixture contained Cy₂NC(S)SSSSC(S)NCy₂, which was identified crystallographically in monoclinic <em>C</em>2/<em>c</em> 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 <em>P</em>2₁/<em>m.</em> 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":"199 6","pages":"Pages 512-519"},"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}

{"title":"Removal of an organophosphate insecticide from aqueous media using phyllosilicate clay: multivariable optimization, nonlinear kinetic modelling and thermodynamic study","authors":"Hadjer Mamine ,&nbsp;Mourad Boukachabia ,&nbsp;Hacene Bendjeffal ,&nbsp;Amel Aloui ,&nbsp;Toufek Metidji ,&nbsp;Abdelkrim Djebli ,&nbsp;Yacine Bouhedja","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 <em>phyllosilicate clay</em> as a low-cost and environmentally friendly adsorbent to eliminate an organophosphate insecticide (<em>Diazinon DZN</em>) from an aqueous medium. To achieve an adequate elimination of this insecticide from contaminated water, three main parameters including clay dose (<span><math><mrow><msub><mrow><mi>D</mi></mrow><mrow><mi>c</mi></mrow></msub></mrow></math></span>) (0.1–1.5 g L⁻¹), medium <em>pH</em> (5–9), and initial <em>DZN</em> concentrations (<span><math><mrow><msub><mrow><mi>C</mi></mrow><mrow><mtext>DZN</mtext></mrow></msub></mrow></math></span>) (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 (<span><math><mrow><msub><mrow><mi>Q</mi></mrow><mrow><mi>e</mi></mrow></msub></mrow><mo>)</mo></math></span> was selected as the output variable. The higher adsorption amount (<span><math><mrow><msub><mrow><mi>Q</mi></mrow><mrow><mtext>max</mtext></mrow></msub></mrow><mo>)</mo></math></span> was achieved with an adsorbent amount of 1.5 g L⁻¹ in an acidic medium (pH = 5) at room temperature and a <em>Diazinon</em> 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 <em>Diazinon</em> follows the pseudo-second-order model. The thermodynamic study shows that the <em>DZN</em> 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":"199 6","pages":"Pages 536-549"},"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}

{"title":"A novel [4 + 2] cycloaddition reaction involving Lawesson’s reagent. Structure and specific fragmentations of a new cyclic 1,2-thiaphosphinane-4-one","authors":"","doi":"10.1080/10426507.2023.2281477","DOIUrl":"10.1080/10426507.2023.2281477","url":null,"abstract":"<div><div>A crude morpholine enamine of acetone treated with Lawesson’s reagent unexpectedly yielded a six-membered thiaphosphinane-4-one. This compound is the first example of a new class of heterocycles. It has been proven that it is formed from 4-methyl-2-morpholino-1,3-pentadiene which is usually present in crude morpholine enamine batches. A mechanism of this regioselective reaction was postulated and a characteristic chair-like conformation of the product was examined in detail. Additionally, some unusual primary fragmentations of the product with the loss of H₂S and isobutylene were observed for positive and negative ESI ionization mode, respectively.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 6","pages":"Pages 478-485"},"PeriodicalIF":1.4,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138567715","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":"Topological characterization of PETAA and bismuth(III) iodide: Flair drug carriers and therapeutic agents","authors":"Guofeng Yu ,&nbsp;Sahar Aftab ,&nbsp;Sadia Noureen ,&nbsp;Adnan Aslam ,&nbsp;Fairouz Tchier","doi":"10.1080/10426507.2024.2384730","DOIUrl":"10.1080/10426507.2024.2384730","url":null,"abstract":"<div><div>Dendrimers recently emerged as a strong category of nanoparticles in the realm of nanomedicine due to their distinct structural properties. In order to bring the medications to mark the carrier vehicle, a specific design with the right qualities (topological invariants) might be targeted using the physical chemistry of dendrimers. Topological descriptors of chemical networks are numeric numbers that allow us to obtain information about a compound’s structure and expose its underlying properties without the requirement for validation. In this work, we have computed the atom-bond connectivity index (ABC) and the atom-bond sum-connectivity index (ABS) of bismuth(III) iodide and PETAA dendrimer. A graphical comparison is given at the end to study the behavior of these two topological indices for bismuth (III) iodide and PETAA dendrimer.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 6","pages":"Pages 496-504"},"PeriodicalIF":1.4,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141935512","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":"Formation, functionalization and interconversion of sulfur containing functional groups in mechanochemical conditions","authors":"","doi":"10.1080/10426507.2023.2281474","DOIUrl":"10.1080/10426507.2023.2281474","url":null,"abstract":"<div><div>In the recent three decades, a steadily growing interest in the use of ball milling in organic synthesis has developed. The purpose of this mini-review is to briefly present protocols showing the use of ball milling in the formation and transformation of sulfur-containing functional groups. First, mechanochemical functionalization of sulfur-containing compounds is discussed. The second part devoted to interconversions of sulfur-containing functional groups in mechanochemical conditions summarizes the results on sulfenylation reactions, coupling reactions, redox reactions and condensation reactions. We hope that this review will be a useful addition to the collection of review publications devoted to mechanochemistry and will attract the attention of a wider group of researchers dealing with organosulfur chemistry by drawing attention to the attractive features of mechanochemical protocols.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 6","pages":"Pages 461-469"},"PeriodicalIF":1.4,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138513462","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":"In silico and in vitro inhibition abilities of novel benzene sulfonamides on carbonic anhydrase and choline esterases","authors":"Sevgi Surgun ,&nbsp;Necla Öztaşkın ,&nbsp;Ahmet Çağan ,&nbsp;Akın Akıncıoğlu ,&nbsp;Hülya Akıncıoğlu ,&nbsp;Süleyman Göksu","doi":"10.1080/10426507.2024.2365702","DOIUrl":"10.1080/10426507.2024.2365702","url":null,"abstract":"<div><p>Compounds that possess a benzene sulfonamide structure are utilized in a wide range of fields. It is reported in the literature that many compounds belonging to this class of compounds exhibit various pharmacological properties such as antibacterial, antifungal, antiviral, anticancer, inflammatory, antiglaucoma, and anticholinergic effects. Carbonic anhydrase (CA) enzymes play a critical role in pH regulation, long-term synaptic turnover and are therefore thought to be associated with such diseases as mental retardation, Alzheimer’s disease (AD) and Down syndrome. Studies have reported that there is an increase in the levels of hCA-I and hCA-II isoenzymes in AD. AD is a complex, multifactorial disorder, so therapy should probably address not only the cholinergic system but also additional systems. Based on these features, a series of novel substituted benzene sulfonamides were synthesized from 1,2,3-trimethoxy-5-methylbenzene. Sulfonyl chloride <strong>9</strong> was synthesized from the reaction of 1,2,3-trimethoxy-5-methylbenzene and excess chlorosulfonic acid. The reaction of the obtained sulfonyl chloride with NH₃ and <em>N</em>-alkyl amines, aniline, and phenethylamine gave substituted benzene sulfonamide derivatives <strong>10</strong>–<strong>16</strong>. The synthesized compounds were evaluated for their carbonic anhydrase (hCA I-II), acetyl cholinesterase (AChE) and butyryl cholinesterase (BChE) inhibitory properties. Some of the substituted benzene sulfonamide derivatives <strong>10</strong>–<strong>16</strong> showed inhibitory effect on hCA isoenzymes. The K_i values determined for the hCA I enzyme are in the range of 102.01–147.19 µM. Benzene sulfonamide derivatives <strong>10</strong>–<strong>16</strong> showed an inhibitory effect on AChE and BChE. The K_i values determined for AChE and BChE enzymes are in the range of 28.76–308.08 µM and 42.80–445.60 µM, respectively. It was determined that sulfonamides <strong>15</strong>–<strong>16</strong> were selective inhibitors for the hCA I and <strong>10</strong> showed 11-fold more selectivity on AChE than BChE. In addition, the <em>in-silico</em> SAR and ADME properties of the synthesized compounds were also investigated.</p></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"199 5","pages":"Pages 439-451"},"PeriodicalIF":1.4,"publicationDate":"2024-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141694599","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}