Pub Date : 2025-05-04DOI: 10.1080/10426507.2025.2498440
M. Parameswari (Conceptualization Data curation Formal analysis Investigation Methodology) , K. Jayamoorthy (Project administration Resources Supervision Validation Visualization Writing – original draft Writing – review & editing)
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.
{"title":"Imidazole derivatives synthesis: exploring different methods","authors":"M. Parameswari (Conceptualization Data curation Formal analysis Investigation Methodology) , 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}
This study investigates the geometric and electronic properties of N,N-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 ΔE, electrophilicity index (ω), dipole moment (μ), hardness (η) and softness (S) were derived to predict potential sites for nucleophilic and electrophilic attacks. The antibacterial activity of these compounds was evaluated in vitro against four Gram negative and three Gram positive bacteria using the broth dilution method. Compounds A (4-(dimethylamino)-1-tosyl pyridinium chloride) and E (1-bromo-4-(dimethylamino) pyridinium bromide) demonstrated complete inhibition of all seven tested bacterial strains at a concentration of 20 ppm. Compound 2 (4-(dimethylamino)-1-(phenylsulfonyl) pyridinium chloride) exhibited moderate activity against Salmonella typhimurium (Gram-negative) and Bacillus subtilis (Gram-positive). Compound B (1-benzyl-4-(dimethylamino) pyridinium chloride) inhibited two Gram-negative bacteria (Shigella boydi, S.typhimurium) and two Gram-positive (Streptococcus sp., Staphylococcal sp.) bacteria. The findings provide valuable insights into the relationship between the electronic properties of N,N-dimethylamino pyridinium halide adducts and their antibacterial activity, suggesting that specific structural features contribute to enhanced antibacterial efficacy.
{"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) , Thanagalipalli Swathi (Methodology) , Manjula Vadithya (Methodology) , Kishore Nagelli (Formal analysis Writing – original draft) , Chandra Kiran Neella (Conceptualization) , Sridhar Reddy Kothakapu (Methodology) , 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}
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 (1H-dipyrrolo[3,2-b:2′,3′-d]pyrrole-1,7(4H)-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 via 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.
{"title":"Aromaticity monitoring during the donor-acceptor coordination of pyrosilicate, pyrophosphate, and pyrosulfate anions to a new designed anion receptor","authors":"Ferdos Ariafard , Morteza Rouhani , 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 (Si<sub>2</sub>O<sub>7</sub>)<sup>6−</sup>, pyrophosphate (P<sub>2</sub>O<sub>7</sub>)<sup>4−</sup>, and pyrosulfate (S<sub>2</sub>O<sub>7</sub>)<sup>2−</sup>. The calculated anion affinities obtained were in the range of 348.12–1905.94 kJ mol<sup>−1</sup>. 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, (P<sub>2</sub>O<sub>7</sub>)<sup>4−</sup>@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}
<div><div>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 <em>Trichogramma chilonis 5</em> 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 <em>Trichogramma chilonis</em> (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 <em>T. chilonis</em> (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 <em>T. chilonis.</em> 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 <em>Trichogramma chilonis</em> (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 <em>Trichogramma chilonis</em> (4.57%) and 50% of 60 kg of silica/ha along with application of neem formulation 2 mL/L and release of <em>T. chilonis</em> (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 <em>T. chilonis</em>. 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
{"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 , Mahendran Peyandi Paraman , Balasubramaniam Palanisamy , Chinnadurai Srinivasan","doi":"10.1080/10426507.2025.2492687","DOIUrl":"10.1080/10426507.2025.2492687","url":null,"abstract":"<div><div>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 <em>Trichogramma chilonis 5</em> 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 <em>Trichogramma chilonis</em> (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 <em>T. chilonis</em> (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 <em>T. chilonis.</em> 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 <em>Trichogramma chilonis</em> (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 <em>Trichogramma chilonis</em> (4.57%) and 50% of 60 kg of silica/ha along with application of neem formulation 2 mL/L and release of <em>T. chilonis</em> (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 <em>T. chilonis</em>. 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}
Pub Date : 2025-04-03DOI: 10.1080/10426507.2025.2484771
Vijay Kumar , Y. C. Goswami
In this study, we report the synthesis of tin sulfide (SnS) nanostructures via an ultrasonic-assisted sol–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.
{"title":"Ultrasound-assisted facile synthesis of tin sulfide (SnS) nanostructures and their structural, optical, and morphological studies","authors":"Vijay Kumar , 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<sup>−1</sup>, 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}
Pub Date : 2025-04-03DOI: 10.1080/10426507.2025.2481121
Jian-Song An , Shu-Hui Hu , Hai-Jiang Chen , Qiang Fei , Wen-Neng Wu
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 7s and 7t demonstrated antifungal rates of 80.13% and 81.70% against Sclerotinia sclerotiorum at 50 μg/mL, outperforming the control agent Pyrimethanil (68.39%). Furthermore, their EC50 values of 14.68 and 13.06 μg/mL, respectively, were better than that of Pyrimethanil (46.94 μg/mL). These findings suggest that compounds 7s and 7t hold promise for future drug development due to their efficient synthesis and notable biological activities.
{"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 , Shu-Hui Hu , Hai-Jiang Chen , Qiang Fei , 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,<sup>1</sup>H NMR,<sup>13</sup>C 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 EC<sub>50</sub> 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}
Pub Date : 2025-04-03DOI: 10.1080/10426507.2025.2479770
Reza Ghiasi , Mohammad Nikbakht
This study investigated the adsorption of alkenes (ethylene, propene, 1-butene, cis-2-butene and trans-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.
{"title":"Understanding of the behavior of Al8P8 double-nanoring for detecting alkenes and alkynes: a DFT insight","authors":"Reza Ghiasi , 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 Al<sub>8</sub>P<sub>8</sub> 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}
Pub Date : 2025-04-03DOI: 10.1080/10426507.2025.2483814
Irada Buniyat-zadeh , Mustafa Soylak , Solmaz Aliyeva , Nurlana Binnetova , Naila Guliyeva , Sinan Turp , Rasim Alosmanov
This study reports the synthesis of phosphorylated cotton fiber (Ph-CF) via a gas-phase oxidative chlorophosphorylation reaction. The process improved the crystallinity and thermal properties of raw cotton fibers (R-CF). Fourier-transform infrared spectroscopy confirmed the formation of phosphorus-containing groups, while UV-visible spectroscopy revealed increased UV absorption. X-ray diffraction showed increased crystallinity for Ph-CF, with a crystallinity index (Segal method) of 81.41% versus 41.05% for R-CF, which was attributed to the removal of amorphous components. The thermogravimetric analysis demonstrated enhanced thermal stability for Ph-CF, with a char yield of 38% at 560 °C compared to 20% for R-CF. Scanning electron microscopy revealed noticeable changes in surface morphology, including smoother and more compact fiber surfaces after modification. Energy-dispersive X-ray spectroscopy confirmed the incorporation of phosphorus into the fiber structure, with a measured phosphorus content of 2.27% in Ph-CF. The oxidative chlorophosphorylation reaction in the gas phase induced deeper chemical transformations than a similar liquid-phase process, as evidenced by enhanced crystallinity and structural modifications. These results indicate the potential of gas-phase oxidative chlorophosphorylation for functionalizing cotton with improved properties for advanced applications.
{"title":"Structural characteristics of phosphorylated cotton prepared by gas-phase procedure","authors":"Irada Buniyat-zadeh , Mustafa Soylak , Solmaz Aliyeva , Nurlana Binnetova , Naila Guliyeva , Sinan Turp , Rasim Alosmanov","doi":"10.1080/10426507.2025.2483814","DOIUrl":"10.1080/10426507.2025.2483814","url":null,"abstract":"<div><div>This study reports the synthesis of phosphorylated cotton fiber (Ph-CF) <em>via</em> a gas-phase oxidative chlorophosphorylation reaction. The process improved the crystallinity and thermal properties of raw cotton fibers (R-CF). Fourier-transform infrared spectroscopy confirmed the formation of phosphorus-containing groups, while UV-visible spectroscopy revealed increased UV absorption. X-ray diffraction showed increased crystallinity for Ph-CF, with a crystallinity index (Segal method) of 81.41% versus 41.05% for R-CF, which was attributed to the removal of amorphous components. The thermogravimetric analysis demonstrated enhanced thermal stability for Ph-CF, with a char yield of 38% at 560 °C compared to 20% for R-CF. Scanning electron microscopy revealed noticeable changes in surface morphology, including smoother and more compact fiber surfaces after modification. Energy-dispersive X-ray spectroscopy confirmed the incorporation of phosphorus into the fiber structure, with a measured phosphorus content of 2.27% in Ph-CF. The oxidative chlorophosphorylation reaction in the gas phase induced deeper chemical transformations than a similar liquid-phase process, as evidenced by enhanced crystallinity and structural modifications. These results indicate the potential of gas-phase oxidative chlorophosphorylation for functionalizing cotton with improved properties for advanced applications.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 4","pages":"Pages 396-404"},"PeriodicalIF":1.4,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874176","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}
Pub Date : 2025-04-03DOI: 10.1080/10426507.2025.2479718
Changle Tian , Bangfu Huang , Zhe Shi , Linjing Yang , Gaoyong Zi , Xinchao Fan , Jingyi Zhao
In order to investigate the crystallization mechanism of (NH4)2SO4 under the action of NaF, this paper adopts the laser method to determine the solubility and the width of the metastable zone of (NH4)2SO4 under different NaF addition amount, and then designs the experiments through the response surface method to study the mechanism of the influence of NaF addition amount, pH value and stirring rate and their interactions on the amount of crystallization and the average size of (NH4)2SO4 and to set up their regression models. It is shown that the salting-out effect and hydrogen bonding lead to a decrease in the solubility of (NH4)2SO4 and the occupation of active growth sites by NaF, which leads to an increase in the crystal nucleation the (NH4)2SO4 metastable zone. Three factors have a significant effect on both the crystallization amount and the average particle size of (NH4)2SO4. On the crystallization amount the influence order is: stirring rate > pH value > NaF addition amount, and on the average particle size the influence order is: stirring rate > NaF addition amount > pH value. Because of the collision of solutes with the stirring paddle and crystallizer during the stirring process, secondary nucleation occurs, so the stirring rate significantly affects the amount of crystallization and the average particle size. Through the optimization, the NaF addition of 0.4%, pH value of 5.71 and stirring rate of 329.82 rmp were obtained, and the error between the theoretical and experimental validation values under these conditions was small, which indicated that the model had high reliability.
{"title":"Optimization of ammonium sulfate crystallization under sodium fluoride based on response surface method","authors":"Changle Tian , Bangfu Huang , Zhe Shi , Linjing Yang , Gaoyong Zi , Xinchao Fan , Jingyi Zhao","doi":"10.1080/10426507.2025.2479718","DOIUrl":"10.1080/10426507.2025.2479718","url":null,"abstract":"<div><div>In order to investigate the crystallization mechanism of (NH<sub>4</sub>)<sub>2</sub>SO<sub>4</sub> under the action of NaF, this paper adopts the laser method to determine the solubility and the width of the metastable zone of (NH<sub>4</sub>)<sub>2</sub>SO<sub>4</sub> under different NaF addition amount, and then designs the experiments through the response surface method to study the mechanism of the influence of NaF addition amount, pH value and stirring rate and their interactions on the amount of crystallization and the average size of (NH<sub>4</sub>)<sub>2</sub>SO<sub>4</sub> and to set up their regression models. It is shown that the salting-out effect and hydrogen bonding lead to a decrease in the solubility of (NH<sub>4</sub>)<sub>2</sub>SO<sub>4</sub> and the occupation of active growth sites by NaF, which leads to an increase in the crystal nucleation the (NH<sub>4</sub>)<sub>2</sub>SO<sub>4</sub> metastable zone. Three factors have a significant effect on both the crystallization amount and the average particle size of (NH<sub>4</sub>)<sub>2</sub>SO<sub>4</sub>. On the crystallization amount the influence order is: stirring rate > pH value > NaF addition amount, and on the average particle size the influence order is: stirring rate > NaF addition amount > pH value. Because of the collision of solutes with the stirring paddle and crystallizer during the stirring process, secondary nucleation occurs, so the stirring rate significantly affects the amount of crystallization and the average particle size. Through the optimization, the NaF addition of 0.4%, pH value of 5.71 and stirring rate of 329.82 rmp were obtained, and the error between the theoretical and experimental validation values under these conditions was small, which indicated that the model had high reliability.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 4","pages":"Pages 345-357"},"PeriodicalIF":1.4,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874177","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}
Pub Date : 2025-04-03DOI: 10.1080/10426507.2025.2482090
Sehla Khursheed , Sana Bashir Surma , Abdel Rahman Mohammad Al Tawaha , Mehraj D. Shah , Bilal A. Padder , Baseerat Afroza , Rizwan Rashid , Abdel Razzaq Al-Tawaha
Silicon enhances developmental processes and controls the enzymatic and functional properties of plants. It is considered a quasi-element in the earth’s crust, absorbed and translocated to aerial parts through transpiration. Silicon reduces various plant stress conditions, with plants displaying both direct and indirect defensive mechanisms. Indirect defense involves the release of volatiles that attract the pathogen’s natural enemies, while morphological, biochemical, and molecular impediments constitute direct defense. Both mechanisms are strengthened by silicon treatment. Silicon enhances the polymerization of silicic acid in intercellular spaces and beneath cuticles as phytoliths, establishing a defense against pathogens. Silicon activates multiple pathways, encouraging the accumulation of supplementary metabolites, thereby enhancing plant defenses against abiotic and biotic challenges. It also contributes significantly to defensive mechanisms mediated by phytohormones. Studies show that silicon positively affects plants during severe stress by modifying several metabolites. Phytohormones are essential to crop plants’ biochemical and physiological functions under unfavorable environmental circumstances. Frontline phytohormones, such as auxin, cytokinin, ethylene, gibberellin, salicylic acid, abscisic acid, brassinosteroids, and jasmonic acid regulate abiotic stress tolerance pathways intrinsically linked with silicon. This review highlights silicon’s functionality in various biotic and abiotic stresses.
{"title":"Silicon’s defensive role against biotic and abiotic stress: a review","authors":"Sehla Khursheed , Sana Bashir Surma , Abdel Rahman Mohammad Al Tawaha , Mehraj D. Shah , Bilal A. Padder , Baseerat Afroza , Rizwan Rashid , Abdel Razzaq Al-Tawaha","doi":"10.1080/10426507.2025.2482090","DOIUrl":"10.1080/10426507.2025.2482090","url":null,"abstract":"<div><div>Silicon enhances developmental processes and controls the enzymatic and functional properties of plants. It is considered a quasi-element in the earth’s crust, absorbed and translocated to aerial parts through transpiration. Silicon reduces various plant stress conditions, with plants displaying both direct and indirect defensive mechanisms. Indirect defense involves the release of volatiles that attract the pathogen’s natural enemies, while morphological, biochemical, and molecular impediments constitute direct defense. Both mechanisms are strengthened by silicon treatment. Silicon enhances the polymerization of silicic acid in intercellular spaces and beneath cuticles as phytoliths, establishing a defense against pathogens. Silicon activates multiple pathways, encouraging the accumulation of supplementary metabolites, thereby enhancing plant defenses against abiotic and biotic challenges. It also contributes significantly to defensive mechanisms mediated by phytohormones. Studies show that silicon positively affects plants during severe stress by modifying several metabolites. Phytohormones are essential to crop plants’ biochemical and physiological functions under unfavorable environmental circumstances. Frontline phytohormones, such as auxin, cytokinin, ethylene, gibberellin, salicylic acid, abscisic acid, brassinosteroids, and jasmonic acid regulate abiotic stress tolerance pathways intrinsically linked with silicon. This review highlights silicon’s functionality in various biotic and abiotic stresses.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 4","pages":"Pages 325-344"},"PeriodicalIF":1.4,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874179","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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