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

{"title":"An integrated absorption and electrolysis process to H2S treatment using alkaline ionic liquids aqueous solution","authors":"Qianqian Peng (Investigation Methodology Writing – original draft) ,&nbsp;Longmei Shi (Investigation Methodology Writing – review & editing) ,&nbsp;Chengxuan Zhou (Investigation Methodology Writing – review & editing) ,&nbsp;Anshuang Wu (Investigation) ,&nbsp;Shengyun Xu (Investigation) ,&nbsp;Shucan Qin (Writing – review & editing) ,&nbsp;Weizhen Kong (Investigation) ,&nbsp;Lihua Zang (Formal analysis) ,&nbsp;Yunqian Ma (Conceptualization Data curation Funding acquisition Supervision Writing – review & editing)","doi":"10.1080/10426507.2025.2498438","DOIUrl":"10.1080/10426507.2025.2498438","url":null,"abstract":"<div><div>The electrolytic oxidation of H₂S is a promising energy conversion technology for hydrogen production and the removal of this environmental pollutant. Additionally, the anode oxidation reactions offer the added advantage of obtaining valuable chemicals. Here, a series of alkaline ionic liquids ([DBNH]IM, [DBUH]IM, [DBNH][1,2,4-triaz], [NH₄Cl][MEA], and [ChCl][MEA]) aqueous solutions were used as absorbents and anolytes for absorption-electrolysis cycles with pristine carbon cloth to enhance H₂S absorption and electrolysis, coupling with efficient HER. [DBNH]IM-based electrolyte exhibited higher H₂S trapping capacity primarily due to its ability in H₂S absorption and modulation effect. Under constant potential electrolysis at 1.2 V vs RHE applied for 12 h, the maximum hydrogen production rate reached 1150 μmol h⁻¹. Even after three cycles, the hydrogen production rate in [DBNH]IM-based system remained at approximately 185 μmol h⁻¹. The anodic sulfur product can be separated from the electrolyte by bubbling CO₂; solid product was confirmed to be α-sulfur as high as 99.207%. In summary, the obtained electrolyte demonstrates effective decomposition of H₂S while simultaneously producing clean hydrogen and sulfur in a sustainable way.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 5","pages":"Pages 450-459"},"PeriodicalIF":1.4,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144107748","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":"Understanding the reactivity of phosphorus pentasulfide with a series of phosphoryl chloride derivatives: Interplay between σ-hole, π-hole and H-bonding interactions","authors":"Pierre Osomba Lohohola ,&nbsp;Bienfait Kabuyaya Isamura ,&nbsp;Thierry Mawete Dani ,&nbsp;Blaise Mbala Mavinga ,&nbsp;Jules Tshishimbi Muya","doi":"10.1080/10426507.2025.2496517","DOIUrl":"10.1080/10426507.2025.2496517","url":null,"abstract":"<div><div>The reactivity of phosphorus pentasulfide (P₂S₅) in the presence of a series of phosphoryl chloride derivatives has been investigated using the M06-2X and B3LYP functionals in conjunction with the 6-311 + G(d,p) basis set. Our computations indicate that both the regioselectivity of P₂S₅ and the physical nature of the interaction in P₂S₅ complexes can be rationalized using conceptual DFT reactivity indices, natural bond orbitals (NBO) and symmetry-adapted perturbation theory (SAPT2 + dMP2). The molecular electrostatic potential (MEP) of P₂S₅ exhibits σ- and π-hole regions around the P = S bond: one hole is carried by the S atom and located along the P-S bond, while two others are found at both sides of the P atom. Unlike the P₄S₁₀ dimer whose reaction is obstructed by a huge activation energy, its monomeric form (P₂S₅) successfully yields a product following a reaction path with a low activation energy and involving metastable complex intermediates. The adducts formed along the P = S unit are less stable than those attacking the P = S bond perpendicularly. The process involves the concomitant weakening of the P···S bond of P₂S₅ and reinforcement of the P=O bond, turning P₂S₅ into P₂S₄O.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 5","pages":"Pages 460-469"},"PeriodicalIF":1.4,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144107844","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":"Dual-active-site composite of Ti-mesoporous silica-supported phosphomolybdic acid as an oxidative desulfurization catalyst","authors":"Zelong Liu ,&nbsp;Peihang Shen ,&nbsp;Chunlai Liu ,&nbsp;Na Wang ,&nbsp;Jianglei Hu ,&nbsp;Yibo Zhang","doi":"10.1080/10426507.2025.2498441","DOIUrl":"10.1080/10426507.2025.2498441","url":null,"abstract":"<div><div>In this work, Ti-Mesoporous silica (Ti@SBA15)-supported phosphomolybdic acid (HPMo) composites, HPMo/Ti@SBA15, were synthesized by a one-pot hydrothermal method. The physical and chemical properties of the composites were characterized by XRD, N₂ adsorption-desorption, FT-IR spectroscopy, TEM, SEM, and XPS. The results showed that the pores and surface of SBA-15 were loaded with HPMo and Ti(IV), and the dual active sites were well dispersed without agglomeration. The HPMo/Ti@SBA15 composite exhibited better performance than the single active site catalysts, HPMo@SBA15 and TiO₂@SBA15, with high catalytic activity and stable reusability during oxidative desulfurization. The dispersion of the dual active components within the SBA-15 cages and synergistic catalytic effects between the two gave the composites catalytic activity and stability in the desulfurization experiments with different sulfur-containing substrates.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 5","pages":"Pages 470-478"},"PeriodicalIF":1.4,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144107747","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":"Imidazole derivatives synthesis: exploring different methods","authors":"M. Parameswari (Conceptualization Data curation Formal analysis Investigation Methodology) ,&nbsp;K. Jayamoorthy (Project administration Resources Supervision Validation Visualization Writing – original draft Writing – review & editing)","doi":"10.1080/10426507.2025.2498440","DOIUrl":"10.1080/10426507.2025.2498440","url":null,"abstract":"<div><div>The synthesis of imidazole derivatives has witnessed significant advancements in recent years, with a particular focus on sustainable and eco-friendly methodologies. This review paper provides a comprehensive overview of the various strategies employed for the synthesis of imidazole derivatives without the use of traditional solvents or catalysts. The synthesis under solvent-free conditions, catalyst-free approaches, and the utilization of metal oxides and acids as catalysts are thoroughly discussed. Furthermore, the incorporation of heterogeneous catalysts into the synthesis process, coupled with solvent-free conditions, has emerged as a promising avenue for the efficient and environmentally benign production of imidazole derivatives. This review highlights the recent developments in green synthesis methods for imidazole derivatives, offering insights into their synthetic pathways, advantages, and potential applications in diverse fields such as pharmaceuticals, agrochemicals, and materials science.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 5","pages":"Pages 413-430"},"PeriodicalIF":1.4,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144107842","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":"DFT-based computational insights and biological evaluation of N,N-dimethylamino pyridinium halide Lewis Base adducts","authors":"Ravi Kumar Shekunti (Conceptualization Data curation Formal analysis Resources Writing – original draft) ,&nbsp;Thanagalipalli Swathi (Methodology) ,&nbsp;Manjula Vadithya (Methodology) ,&nbsp;Kishore Nagelli (Formal analysis Writing – original draft) ,&nbsp;Chandra Kiran Neella (Conceptualization) ,&nbsp;Sridhar Reddy Kothakapu (Methodology) ,&nbsp;Annapurna Padmavathi Devarakonda (Conceptualization Formal analysis Software Supervision Writing – original draft Writing – review & editing)","doi":"10.1080/10426507.2025.2499146","DOIUrl":"10.1080/10426507.2025.2499146","url":null,"abstract":"<div><div>This study investigates the geometric and electronic properties of <em>N</em>,<em>N</em>-dimethylamino pyridinium halide Lewis base adducts using density functional theory (DFT) and assesses their antibacterial efficacy. DFT calculations were conducted on 11 pyridinium salts, to analyze geometry, electronic structure and chemical reactivity. Key quantum chemical parameters including electron affinity (A), ionization potential (I), electron negativity (χ), HOMO-LUMO energy gap Δ<em>E</em>, electrophilicity index (ω), dipole moment (μ), hardness (η) and softness (<em>S</em>) were derived to predict potential sites for nucleophilic and electrophilic attacks. The antibacterial activity of these compounds was evaluated <em>in vitro</em> against four Gram negative and three Gram positive bacteria using the broth dilution method. Compounds <strong>A</strong> (4-(dimethylamino)-1-tosyl pyridinium chloride) and <strong>E</strong> (1-bromo-4-(dimethylamino) pyridinium bromide) demonstrated complete inhibition of all seven tested bacterial strains at a concentration of 20 ppm. Compound <strong>2</strong> (4-(dimethylamino)-1-(phenylsulfonyl) pyridinium chloride) exhibited moderate activity against <em>Salmonella typhimurium</em> (Gram-negative) and <em>Bacillus subtilis</em> (Gram-positive). Compound <strong>B</strong> (1-benzyl-4-(dimethylamino) pyridinium chloride) inhibited two Gram-negative bacteria (<em>Shigella boydi, S.typhimurium</em>) and two Gram-positive (<em>Streptococcus</em> sp., <em>Staphylococcal</em> sp.) bacteria. The findings provide valuable insights into the relationship between the electronic properties of <em>N</em>,<em>N</em>-dimethylamino pyridinium halide adducts and their antibacterial activity, suggesting that specific structural features contribute to enhanced antibacterial efficacy.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 5","pages":"Pages 479-487"},"PeriodicalIF":1.4,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144107746","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":"Aromaticity monitoring during the donor-acceptor coordination of pyrosilicate, pyrophosphate, and pyrosulfate anions to a new designed anion receptor","authors":"Ferdos Ariafard ,&nbsp;Morteza Rouhani ,&nbsp;Seyed Amin Mirmohammadi","doi":"10.1080/10426507.2025.2490163","DOIUrl":"10.1080/10426507.2025.2490163","url":null,"abstract":"<div><div>The quantification of oxyanions is of increasing interest due to its relevance to metabolic processes and various diseases. However, the majority of the existing analytical methods often fall short in terms of on-site applicability, sensitivity, and user-friendliness. The ωB97XD/6-311++g(d,p) density functional method was utilized to study the anion affinities of a new designed organic anion receptor (1<em>H</em>-dipyrrolo[3,2-<em>b</em>:2′,3′-<em>d</em>]pyrrole-1,7(4<em>H</em>)-diyl) bis(boranecarbonitrile) (DPBB) in the gas phase for three oxyanions: pyrosilicate (Si₂O₇)⁶⁻, pyrophosphate (P₂O₇)⁴⁻, and pyrosulfate (S₂O₇)²⁻. The calculated anion affinities obtained were in the range of 348.12–1905.94 kJ mol⁻¹. The induced aromaticity by the studied anions on DPBB structure was monitored <em>via</em> the harmonic oscillator model of electron delocalization (HOMED), BIRD, and SHANNON indices. According to the obtained results, (P₂O₇)⁴⁻@DPBB complex showing 0.94, 0.65, 0.94 (HOMED), 73.35, 46.59, 73.17 (BIRD), and 0.0005033, 0.0026009, 0.0005033 (SHANNON) indices for the left, middle, and right side rings, respectively, demonstrated the highest induced aromaticity.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 5","pages":"Pages 431-440"},"PeriodicalIF":1.4,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144107843","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":"Induction of resistance by enhancing silicified cells against shoot fly and stem borer pests of barnyard (Echinochloa frumentacea) and finger millet (Eleusine coracana)","authors":"Chandramani Periyakaman ,&nbsp;Mahendran Peyandi Paraman ,&nbsp;Balasubramaniam Palanisamy ,&nbsp;Chinnadurai Srinivasan","doi":"10.1080/10426507.2025.2492687","DOIUrl":"10.1080/10426507.2025.2492687","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Field experiments were conducted at Annapannai, Kudumiyanmalai and Agricultural College and Research Institute, Madurai in barnyard and finger millets to explore the efficacy of organic and inorganic sources of silica against borer pests. The per cent dead heart damage due to shoot fly in barnyard millet ranged from 4.16 to 7.67 among the treatments, the lowest was recorded in the treatment with basal application of 75% of 60 kg of calcium silicate/ha along with &lt;em&gt;Trichogramma chilonis 5&lt;/em&gt; cc/ha. But the incidence of dead heart due to stem borer was significantly less in the treatment with basal application of 75% of 60 kg of silica/ha along with neem formulation 2 mL/L and release of &lt;em&gt;Trichogramma chilonis&lt;/em&gt; (5.53%) which was on par with 50% of 60 kg of silica/ha along with application of neem formulation 2 mL/L and release of &lt;em&gt;T. chilonis&lt;/em&gt; (5.57%) and basal application of 60 kg of silica as calcium silicate alone (5.72%). Similarly, the white ear incidence ranged from 4.97 to 13.86% among treatments. The lowest incidence was recorded in the treatment with basal application of either 75% of 60 kg of silica as calcium silicate/ha along with need-based application of neem formulation 2 mL/L and release of &lt;em&gt;T. chilonis.&lt;/em&gt; The number of silicified cells (7.11 Nos./sq.cm) and phenol content (4.16 mg/g) were significant in the treatment using 60 kg of silicon as calcium silicate which was on par with 75% of 60 kg of silicon as calcium silicate with neem formulation 2 mL/L. Regarding yield of barnyard millet, yield varied from 0.65 to 1.82 t/ha, the maximum in the treatment with basal application of 75% of 60 kg of silica/ha along with application of neem formulation 2 mL/L and release of &lt;em&gt;Trichogramma chilonis&lt;/em&gt; (1.82 t/ha) with BC ratio of 2.20. In finger millet also, the same trend was observed. Observation on dead heart damage due to stem borer was recorded on 40 DAT. The per cent damage ranged from 4.14 to 10.23 among the treatments. The lowest incidence of dead heart was recorded in the treatment with basal application of 60 kg of calcium silicate/ha (4.14%) which was on par with basal application of 75% of 60 kg of silica/ha along with application of neem formulation 2 mL/L and release of &lt;em&gt;Trichogramma chilonis&lt;/em&gt; (4.57%) and 50% of 60 kg of silica/ha along with application of neem formulation 2 mL/L and release of &lt;em&gt;T. chilonis&lt;/em&gt; (4.61%). Similarly, the white ear incidence ranged from 5.21 to 17.20% among treatments. The lowest incidence was recorded in the treatment with basal application of either 75% of 60 kg of silica as calcium silicate/ha along with need-based application of neem formulation 2 mL/L and release of &lt;em&gt;T. chilonis&lt;/em&gt;. The number of silicified cells (5.07 nos./sq.cm) and phenol content (3.20 mg/g) were significant in the treatment using 60 kg of silicon as calcium silicate. In finger millet, yield was maximum in the treatment with basal application of 75% of 60 kg of silica","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 5","pages":"Pages 441-449"},"PeriodicalIF":1.4,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144107745","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":"Ultrasound-assisted facile synthesis of tin sulfide (SnS) nanostructures and their structural, optical, and morphological studies","authors":"Vijay Kumar ,&nbsp;Y. C. Goswami","doi":"10.1080/10426507.2025.2484771","DOIUrl":"10.1080/10426507.2025.2484771","url":null,"abstract":"<div><div>In this study, we report the synthesis of tin sulfide (SnS) nanostructures <em>via</em> an ultrasonic-assisted sol<strong>–</strong>gel method, varying sulfur concentrations through different thiourea ratios. The formation of these nanostructures was confirmed through X-ray diffraction (XRD), scanning electron microscopy (SEM), Raman spectroscopy, and optical analysis. The SnS nanostructures exhibited a polycrystalline orthorhombic structure. The crystallite size of sample D1 was estimated at 3.30 nm, while increasing the molar concentration of thiourea in samples D2 and D3 resulted in reduced crystallite sizes of 3.14 nm and 3.08 nm, respectively. This size reduction suggests that thiourea plays a critical role in the nucleation and growth process during synthesis, where higher thiourea concentrations increase nucleation sites by providing excess of sulfur ions, thereby limiting crystallite growth. SEM images revealed that ultrasonic waves induce the transformation of disordered particle orientations into well-ordered nanospheres. The particle size consistently decreased with higher thiourea concentrations, forming larger clusters as individual particles aggregated into defined spherical structures. Energy-dispersive X-ray spectroscopy (EDX) confirmed the presence of Sn and S in the nanostructures, while Raman spectroscopy showed vibrational modes at 214 and 315 cm⁻¹, indicating the successful formation of SnS nanostructures. Optical transmission studies revealed that the ultrasound-assisted SnS nanostructures possess a direct bandgap ranging from 1.85 to 1.87 eV, which falls within the visible light region. The bandgap variation with increasing thiourea concentration highlights the potential of these nanostructures for photovoltaic applications, offering improved conversion efficiency. Overall, the ultrasound-assisted synthesis route demonstrates significant promise for producing SnS nanostructures with tailored optical properties suitable for energy-related applications.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 4","pages":"Pages 405-412"},"PeriodicalIF":1.4,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874178","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":"Synthesis, antifungal and antibacterial evaluation of trifluoromethylpyrimidine derivatives containing 1,3,4-thiadiazole and 1,2,4-triazole thioether moieties","authors":"Jian-Song An ,&nbsp;Shu-Hui Hu ,&nbsp;Hai-Jiang Chen ,&nbsp;Qiang Fei ,&nbsp;Wen-Neng Wu","doi":"10.1080/10426507.2025.2481121","DOIUrl":"10.1080/10426507.2025.2481121","url":null,"abstract":"<div><div>In this study, twentythree trifluoromethylpyrimidine derivatives containing 1,3,4-thiadiazole and 1,2,4-triazole thioether moieties were designed and synthesized. These compounds were confirmed structurally through IR,¹H NMR,¹³C NMR, and HRMS analyses. Bioassay results revealed that some of the synthesized compounds exhibited higher antifungal activity compared to commercial drug. Particularly, compounds <strong>7s</strong> and <strong>7t</strong> demonstrated antifungal rates of 80.13% and 81.70% against <em>Sclerotinia sclerotiorum</em> at 50 <em>μ</em>g/mL, outperforming the control agent Pyrimethanil (68.39%). Furthermore, their EC₅₀ values of 14.68 and 13.06 <em>μ</em>g/mL, respectively, were better than that of Pyrimethanil (46.94 <em>μ</em>g/mL). These findings suggest that compounds <strong>7s</strong> and <strong>7t</strong> hold promise for future drug development due to their efficient synthesis and notable biological activities.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 4","pages":"Pages 372-382"},"PeriodicalIF":1.4,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874181","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":"Understanding of the behavior of Al8P8 double-nanoring for detecting alkenes and alkynes: a DFT insight","authors":"Reza Ghiasi ,&nbsp;Mohammad Nikbakht","doi":"10.1080/10426507.2025.2479770","DOIUrl":"10.1080/10426507.2025.2479770","url":null,"abstract":"<div><div>This study investigated the adsorption of alkenes (ethylene, propene, 1-butene, <em>cis</em>-2-butene and <em>trans</em>-2-butene) and alkynes (acetylene, propyne, 1-butyne, and 2-butyne) on Al₈P₈ double-nanoring at LC-ωPBE/6-311G(d,p) level of theory. Corrected adoption energy values between the two fragments were evaluated. Adsorption influence on the molecular orbital results was provided and compared with free double-nanoring. Charge displacement curves (CDC) of the studied systems were provided for the characterization of the sections wherever electron density is enhanced and reduced after the interaction has occurred. Recovery time, sensor response, and selectivity coefficient of the adsorption process were evaluated. Computed electrophilicity-based charge transfer (ECT) values illustrated charge flows between the two fragments. Interaction between the two fragments was exemplified by QTAIM analysis.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 4","pages":"Pages 358-371"},"PeriodicalIF":1.4,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874175","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}