Hailiang Zhang (Conceptualization Formal analysis Methodology Supervision Writing – original draft) , Lu Liu (Data curation Software Writing – review & editing)
{"title":"The Merrifield–Simmons index of two classes of silicate molecular graphs","authors":"Hailiang Zhang (Conceptualization Formal analysis Methodology Supervision Writing – original draft) , Lu Liu (Data curation Software Writing – review & editing)","doi":"10.1080/10426507.2025.2554276","DOIUrl":"10.1080/10426507.2025.2554276","url":null,"abstract":"<div><div>Graph theory is widely used to model chemical structures. In chemistry, it has been employed to study the topological properties of molecules, such as molecular stability. In general, a higher Merrifield–Simmons index is associated with greater complexity and stability of molecular structures. Silicates constitute the largest, most interesting, and most complete class of minerals and are components of the common rock-forming minerals. The tetrahedron SiO<sub>4</sub> is the fundamental unit of silicates: its corner vertices are oxygen atoms and its center atom is silicon. For silicate structures, this index may help elucidate physical properties such as hardness and conductivity, which are closely related to the arrangement and interactions of atoms. In this article, we compute the Merrifield–Simmons index for two classes of silicate molecular graphs. We also show that graphs in these two classes possess the same independence entropy. Finally, we demonstrate that the difference between their matching entropy and independence entropy is (log 2)/3.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 929-933"},"PeriodicalIF":1.6,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469011","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":"Exploring the therapeutic potential of diorganotin(IV) complexes derived from hydrazone ligands: synthesis, characterization, DFT study, and biological evaluation","authors":"Shikha Poonia (Conceptualization Data curation Formal analysis Investigation Methodology Validation Writing – original draft) , Sonika Asija (Formal analysis Supervision Validation) , Kashmiri Lal (Formal analysis Validation) , Yogesh Deswal (Software) , Jagat Singh Kirar (Software) , Pinki Barwa (Formal analysis) , Anju Ragshaniya (Formal analysis)","doi":"10.1080/10426507.2025.2568493","DOIUrl":"10.1080/10426507.2025.2568493","url":null,"abstract":"<div><div>With the aim to explore potential drugs against tuberculosis and microbial infections, eight diorganotin(IV) complexes were synthesized from 4-nitro-3-methylbenzhydrazide. Various techniques, including NMR, FT-IR, and mass spectrometry, were used to fully characterize the compounds (<strong>1–10</strong>). Further, DFT studies were conducted with the help of Gaussian 09 software for compounds to get an insight for their biological potential by employing quantum mechanical principles. The evaluation of anti-tuberculosis results revealed that compounds <strong>6</strong> and <strong>10</strong> exhibited the highest potential to inhibit TB infections, having minimum inhibition concentration (MIC) values of 0.0194 ± 0.0004 and 0.0195 ± 0.0005 µmol/mL, respectively. Results of anti-microbial analysis revealed that compound <strong>6</strong> showed the highest efficacy against tested microbes with MIC values around 0.0194 ± 0.0048 µmol/mL.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 1025-1037"},"PeriodicalIF":1.6,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469012","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}
Michael P. Remington (Conceptualization Data curation Formal analysis Investigation Methodology Validation Writing – original draft Writing – review & editing) , Philip Boudjouk (Funding acquisition Project administration Resources Supervision)
{"title":"The synthesis of InSb powders and deposition of InSb films from the new organometallic CVD (OMCVD) precursors tribenzyl indium (Bn3In) and tribenzyl antimony (Bn3Sb)","authors":"Michael P. Remington (Conceptualization Data curation Formal analysis Investigation Methodology Validation Writing – original draft Writing – review & editing) , Philip Boudjouk (Funding acquisition Project administration Resources Supervision)","doi":"10.1080/10426507.2025.2568490","DOIUrl":"10.1080/10426507.2025.2568490","url":null,"abstract":"<div><div>The condensed phase pyrolysis between tribenzyl indium (Bn<sub>3</sub>In) and tribenzyl antimony (Bn<sub>3</sub>Sb) at 350 °C and 1 atmosphere of N<sub>2</sub> in a 1:1 molar ratio produces highly crystalline InSb powders. These powders contain Sb, In and In<sub>2</sub>O<sub>3</sub> as crystalline impurities. The reaction likely proceeds by way of adduct formation between the two compounds, followed by loss of 1,2-diphenyl ethane (bibenzyl). Low-pressure CVD (LPCVD) experiments on glass substrates lead to the formation of polycrystalline InSb films with low carbon contamination at 300 °C. This growth temperature nearly matches the lowest growth temperature obtained with any antimony precursor.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 1021-1024"},"PeriodicalIF":1.6,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469003","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}
Fei Li (Conceptualization Funding acquisition Methodology Project administration Resources Supervision Writing – original draft Writing – review & editing) , ZeDong Han (Data curation Formal analysis Investigation Methodology Project administration Visualization Writing – original draft) , HanZe Wu (Data curation Formal analysis Writing – original draft)
{"title":"Carbothermal reduction behavior of quartz resources at elevated temperatures","authors":"Fei Li (Conceptualization Funding acquisition Methodology Project administration Resources Supervision Writing – original draft Writing – review & editing) , ZeDong Han (Data curation Formal analysis Investigation Methodology Project administration Visualization Writing – original draft) , HanZe Wu (Data curation Formal analysis Writing – original draft)","doi":"10.1080/10426507.2025.2551102","DOIUrl":"10.1080/10426507.2025.2551102","url":null,"abstract":"<div><div>Industrial silicon is a vital raw material in renewable energy sectors, such as solar photovoltaic panels and silicon-based anode materials. However, its production process is highly energy-intensive, consuming as much as 11 to 13 megawatt-hours (MWh) of electricity for every ton produced, which accounts for over 25% of the total production cost. Therefore, improving production techniques and reducing energy consumption are key focal points for future development. Research indicates that silicon sources from different regions exhibit significant differences in reactivity, directly affecting the production efficiency of industrial silicon. The Carbon-Silicon Composite Agglomerate (CSCA) technology contributes to effective resource utilization, improves temperature distribution within submerged arc furnaces, and enhances the formation rates of silicon carbide and silicon oxide. This study evaluates the reaction behavior of different silica sources under varying temperatures, carbon-silicon ratios, and particle sizes, along with calculations of activation energy. Based on the reactivity matching assessment, Q2 and Q3 quartz have been identified as ideal raw materials for industrial silicon production. The activation energies for these three quartz types are 269 kJ·mol<sup>−1</sup>, 319 kJ·mol<sup>−1</sup>, and 341 kJ·mol<sup>−1</sup>, respectively. These findings provide significant insights for the industrial silicon industry in selecting raw materials and optimizing the CSCA production process.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 11","pages":"Pages 883-896"},"PeriodicalIF":1.6,"publicationDate":"2025-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195819","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}
Somaia M. Abdel-Kariem (Conceptualization Data curation Formal analysis Investigation Methodology Project administration Resources Software Supervision Validation Visualization Writing – original draft Writing – review & editing) , Tarik E. Ali (Data curation Formal analysis Investigation Methodology Resources Software Visualization Writing – original draft Writing – review & editing) , Abeer A. H. Bukhari (Formal analysis Methodology Project administration Supervision Writing – review & editing)
{"title":"Synthesis, antioxidant activity, molecular docking, drug likeness and DFT studies of 1,2,4-triazole Schiff bases clubbed with heterocyclic moieties using Amberlite IR-4B as a catalyst","authors":"Somaia M. Abdel-Kariem (Conceptualization Data curation Formal analysis Investigation Methodology Project administration Resources Software Supervision Validation Visualization Writing – original draft Writing – review & editing) , Tarik E. Ali (Data curation Formal analysis Investigation Methodology Resources Software Visualization Writing – original draft Writing – review & editing) , Abeer A. H. Bukhari (Formal analysis Methodology Project administration Supervision Writing – review & editing)","doi":"10.1080/10426507.2025.2548582","DOIUrl":"10.1080/10426507.2025.2548582","url":null,"abstract":"<div><div>The need to develop powerful antioxidant agents capable of combating resistant infections without compromising human health has motivated significant research for novel antioxidant compounds. In this study, a series of simple 4-amino-5-methyl-4<em>H</em>-1,2,4-triazole-3-thiol-based Schiff bases were synthesized to investigate their potential as potent antioxidant agents. The methodology involved merging aromatic aldehydes, furan, pyrazole, chromone, and coumarin moieties into a single molecular framework, using Amberlite IR-4B as an acidic catalyst. The structures of compounds <strong>2a</strong>–<strong>m</strong> were confirmed through various spectroscopic techniques and elemental analysis. Additionally, theoretical studies, including <em>in silico</em> computations using the Swiss ADME server, molecular modeling, and Density Functional Theory (DFT) calculations, provided further evidence of the efficiency and stability of the synthesized compounds. Among the series, compound <strong>2b</strong> exhibited the most prominent antioxidant activity (2.25 ± 0.18 µg/mL), outperforming the standard. Moreover, molecular docking studies revealed that the investigated bioactive compounds occupy the same binding cavity as the well-known antioxidant ascorbic acid (ASC).</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 11","pages":"Pages 840-854"},"PeriodicalIF":1.6,"publicationDate":"2025-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195823","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":"Investigation of novel imidazo[1,2-a]pyrazine derivatives as antiproliferative agents and their enzymatic inhibition effect against MMP-9","authors":"Amal A. AL-Sharabi (Formal analysis Investigation Methodology Validation Visualization Writing – original draft Writing – review & editing) , Sana Saffour (Data curation Investigation Methodology Validation Visualization) , Asaf Evrim Evren (Formal analysis Investigation Methodology Software Validation Visualization Writing – review & editing) , Abd Al Rahman Asfour (Methodology Validation Visualization Writing – review & editing) , Halide Edip Temel (Data curation Methodology Validation Visualization) , Gülşen Akalin Çiftçi (Investigation Methodology Validation Visualization) , Leyla Yurttaş (Conceptualization Data curation Formal analysis Investigation Methodology Project administration Resources Supervision Validation Visualization Writing – review & editing) , Gülhan Turan (Project administration Supervision)","doi":"10.1080/10426507.2025.2548920","DOIUrl":"10.1080/10426507.2025.2548920","url":null,"abstract":"<div><div>Ten <em>N</em>-(2/3/4-substituted phenyl)-2-(imidazo[1,2-a]pyrazin-2-carbonyl)hydrazin-1-carbothioamide derivatives (<strong>2a–2j</strong>) were synthesized, analyzed utilizing <sup>1</sup>H-NMR,<sup>13</sup>C-NMR, and HRMS. Their antiproliferative activity against the cancerous A549 cell line, and the healthy L929 cell line as well as their potential enzymatic inhibition effect against matrix metalloproteinase-9 (MMP-9) were evaluated. In terms of cytotoxicity, none of the compounds show similar activity against the A549 cell line compared to the reference cisplatin, however, derivatives <strong>2h</strong> and <strong>2i</strong> that contain 2-chlorophenyl and 3-chlorophenyl moieties, respectively had the highest potency compared to other derivatives, while none of the compounds were cytotoxic against the normal L929 cell line. In terms of MMP-9 inhibition activity, compounds <strong>2f</strong> and <strong>2g</strong> were the most potent inhibitors compared to other derivatives with % inhibitions of 46.54 and 26.81, respectively. The binding of compound <strong>2f</strong> with the ion Zn301 and its bonding amino acids His 230 and His 226 are noticed to be the characteristic interactions that significantly affect the inhibition of MMP-9 enzyme according to the docking studies.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 11","pages":"Pages 866-874"},"PeriodicalIF":1.6,"publicationDate":"2025-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195822","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":"Design, synthesis and in vitro evaluation of novel oleanolic acid (OA) 28-piperazine sulfonamide derivatives as potential antimicrobial agents","authors":"Fengwei Ma (Conceptualization Investigation Writing – original draft Writing – review & editing) , Yihao Lu (Investigation Methodology Writing – original draft) , Buyan Zhang (Investigation Methodology) , Zhenghong Jia (Data curation Investigation) , Haijiang Chen (Resources Software) , Qiang Fei (Formal analysis Methodology) , Su Xu (Funding acquisition Software) , Wenneng Wu (Conceptualization Funding acquisition Project administration)","doi":"10.1080/10426507.2025.2553641","DOIUrl":"10.1080/10426507.2025.2553641","url":null,"abstract":"<div><div>A series of novel oleanolic acid (OA) derivatives were designed and synthesized, and their structures were characterized through <sup>1</sup>H NMR, <sup>13</sup>C NMR spectroscopy, and HRMS. The antimicrobial activities were evaluated against nine phytopathogenic fungi and three phytopathogenic bacteria, respectively. Results showed that all these title compounds exhibited moderate or good fungicidal activities compared to the commercial agents. Compounds <strong>5d</strong>, <strong>5f</strong>, <strong>5g</strong> and <strong>5l</strong> exhibited antifungal activity better than commercial agent azoxystrobin at the concentration of 50 µg/mL. Among them, compound <strong>5d</strong> demonstrated the optimal antifungal activity against <em>Botrytis cinerea</em> in strawberry, <em>Botrytis cinerea</em> in blueberry, and <em>Botrytis cinerea</em> in tobacco with the half-maximal effective concentration (EC<sub>50</sub>) value of 6.91 µg/mL, 9.16 µg/mL and 11.58 µg/mL, respectively. The antibacterial results showed the synthesized compounds exhibited moderate-to-good activities and in which compounds <strong>5e</strong> and <strong>5j</strong> exhibited relative broad-spectrum activities. Compound <strong>5e</strong> demonstrated the optimal antibacterial activity against <em>Xanthomonas axonopodis</em> pv. <em>citri</em> (XAC) with the EC<sub>50</sub> value of 31.40 µg/mL. Compound <strong>5i</strong> exhibited best antibacterial activities against <em>Xanthomonas oryzae</em> pv. <em>oryzicola</em> (XOO) and <em>Pseudomonas syringae</em> pv. <em>actinidiae</em> (PSA) with the EC<sub>50</sub> values of 67.64 µg/mL and 77.15 µg/mL, respectively. These results indicated that natural product derivatives like oleanolic acid bearing sulfanilic amide moieties were promising antimicrobial candidates for pesticides development.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 11","pages":"Pages 897-904"},"PeriodicalIF":1.6,"publicationDate":"2025-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195821","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}
Sanjeev Kumar K G (Visualization Writing – original draft) , Parasuraman P (Supervision Writing – review & editing) , Kannan P (Conceptualization Supervision) , Manivannan V (Resources) , Senthil A (Visualization Writing – review & editing)
{"title":"Phosphorus status and strategies to increase P use efficiency for sustainable crop production","authors":"Sanjeev Kumar K G (Visualization Writing – original draft) , Parasuraman P (Supervision Writing – review & editing) , Kannan P (Conceptualization Supervision) , Manivannan V (Resources) , Senthil A (Visualization Writing – review & editing)","doi":"10.1080/10426507.2025.2548584","DOIUrl":"10.1080/10426507.2025.2548584","url":null,"abstract":"<div><div>Phosphorus (P) is an essential nutrient for plant growth and plays a crucial role in various biochemical processes within plants. However, the availability of P in soil is often limited, leading to reduced crop yields and potential environmental issues associated with excessive fertilizer application. Thus, understanding the P status in agricultural soils and implementing effective strategies to enhance P utilization is critical for sustainable crop production. The understanding of P dynamics in soil and its implications for crop productivity is essential for developing innovative approaches and technologies aimed at improving P use efficiency in agriculture. Several factors influence P availability for example, soil properties, nutrient management practices and environmental factors. Further management techniques such as efficient P application methods, breeding for improved P uptake, biofertilizers and bio-inoculants, intercropping and crop rotation, organic amendments, composting, nano-phosphatic fertilizers, variable-rate applicators, and the use of biochar and struvite are resulting greater changes in P availability and use. In addition to this, the environmental implications of excessive P application and mitigation measures are discussed, including soil and water conservation practices, soil P management, nutrient management planning, and policy and outreach strategies. This review emphasizes the need for a holistic approach to P management, considering both agronomic and environmental aspects to achieve sustainable crop production.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 11","pages":"Pages 821-839"},"PeriodicalIF":1.6,"publicationDate":"2025-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195818","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}
Karthika Devi (Writing – original draft) , Chellapandian Kannan (Supervision)
{"title":"Hybridization of CuO and AlPO4 framework to produce a novel nanoporous material of CuO-AlPO4","authors":"Karthika Devi (Writing – original draft) , Chellapandian Kannan (Supervision)","doi":"10.1080/10426507.2025.2551070","DOIUrl":"10.1080/10426507.2025.2551070","url":null,"abstract":"<div><div>Global warming and CO<sub>2</sub> decomposition are interconnected, as CO<sub>2</sub> is a major contributor to global warming. One potential approach to mitigating global warming is decomposing CO<sub>2</sub> to release oxygen into the atmosphere. In order to decompose the CO<sub>2</sub>, we have synthesized CuO-AlPO<sub>4</sub> by using tetrapropylammonium hydroxide as a template. It is characterized by XRD, FT-IR, BET, TGA, TPD and TEM analyses. XRD results proved that the novel structure of CuO-AlPO<sub>4</sub> is formed with two crystal systems, creating a hybrid framework. Aluminophosphate is in a tetrahedral framework and in CuO, the Cu<sup>2+</sup> ions are coordinated in a linear way with tetrahedral oxygen (O<sup>2−</sup>). So, there is a charge transfer transition between O<sup>2−</sup> and Cu<sup>2+</sup> ions, which is proved by UV–Vis spectra. The formation of this hybrid framework may be influenced by the orientation of the template molecules. The hybridization of the frameworks facilitates the generation of oxide ions (O<sup>2−</sup>), which are highly active in decomposing CO<sub>2</sub> at a lower temperature compared to previous literature. The maximum CO<sub>2</sub> conversion and oxygen selectivity achieved are 98% and 91%, respectively.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 11","pages":"Pages 875-882"},"PeriodicalIF":1.6,"publicationDate":"2025-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195817","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}
Oscar F. González-Belman (Data curation Formal analysis Investigation Methodology Validation Writing – original draft Writing – review & editing) , José Oscar C. Jiménez-Halla (Methodology Resources Supervision) , Kenneth J. Shea (Conceptualization Supervision Visualization) , José E. Báez (Conceptualization Formal analysis Investigation Supervision Visualization Writing – original draft Writing – review & editing)
{"title":"Understanding the controlled living behavior of the polyhomologation of alkylboranes with Corey’s ylide through mechanistic density functional theory calculations","authors":"Oscar F. González-Belman (Data curation Formal analysis Investigation Methodology Validation Writing – original draft Writing – review & editing) , José Oscar C. Jiménez-Halla (Methodology Resources Supervision) , Kenneth J. Shea (Conceptualization Supervision Visualization) , José E. Báez (Conceptualization Formal analysis Investigation Supervision Visualization Writing – original draft Writing – review & editing)","doi":"10.1080/10426507.2025.2548583","DOIUrl":"10.1080/10426507.2025.2548583","url":null,"abstract":"<div><div>We investigated the polyhomologation of trialkylborane using dimethyl sulfoxonium methylide (Corey’s ylide) as a methylene source. This reaction mechanism produces a linear aliphatic polymer called polymetylene (PM). Our theoretical calculations using density functional theory (DFT) suggest that this polymerization involves two reaction steps: ylide coordination into trialkylborane (BR<sub>3</sub>) (ate complex) and insertion (1,2-migration) of the methylene unit into a B-R bond, along with the liberation of dimethyl sulfoxide (DMSO) as a by-product. The mechanistic routes of the single-arm, arm-per-arm, and asymmetric propagation of the alkyl chains in the borane were explored, which revealed that the route of symmetric polyhomogation (arm-per-arm) of alkyl borane was favored over the others, leading to polyhomologated boranes with symmetric alkyl chains. With further oxidative treatment, this gave rise to PM with narrow dispersity (<em>Ð</em><sub>M</sub>) involving living polymerization as in experimental reports.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 11","pages":"Pages 855-865"},"PeriodicalIF":1.6,"publicationDate":"2025-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195820","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}