Precision Chemistry最新文献

{"title":"Hydroxy-Functionalized Iron Catalysts for Producing Polyethylene with High Molecular Weight, Tunable Modes, and Vinyl End-Groups","authors":"Qiuyu Li,&nbsp;Xinyu Wang,&nbsp;Qaiser Mahmood,&nbsp;Geng Ren,&nbsp;Yizhou Wang,&nbsp;Ran Zhang,&nbsp;Wen-Hua Sun","doi":"10.1021/prechem.5c00282","DOIUrl":"10.1021/prechem.5c00282","url":null,"abstract":"<p>Practical solution ethylene polymerization requires bothhigh catalyticactivities and high polymer molecular weights at high temperature.Herein, a series of 2-(1-(2,6-dibenzhydryl-4-hydroxyphenylimino)­ethyl)-6-(1-(arylimino)­ethyl)­pyridylironprecatalysts [aryl = 2,6-Me₂Ph (<strong>Fe1</strong>^{<strong>Me</strong>}), 2,6-Et₂Ph (<strong>Fe2</strong>^{<strong>Et</strong>}), 2,6-<em>i</em>Pr₂Ph (<strong>Fe3</strong>^{<strong>iPr</strong>}), 2,4,6-Me₃Ph (<strong>Fe4</strong>^{<strong>Me</strong>}), 2,6-Et₂-4-MePh (<strong>Fe5</strong>^{<strong>Et</strong>}), and 2,6-(Ph₂CH)₂ (<strong>Fe6</strong>^{<strong>Bh</strong>})] were prepared andinvestigated for solution ethylene polymerization. These iron complexeswere activated separately with MAO and MMAO and systematically examinedfor ethylene polymerization. Upon activation with MAO, the catalystsshowed slightly higher polymerization activities (up to 23.18 ×10⁶ g mol^–1 h^–1 at70 °C), superior thermal stability (2.53 × 10⁶ g mol^–1 h^–1 at 110 °C),relatively higher molecular weight polyethylene (up to 557.75 kg mol^–1), and most importantly controlled unimodal molecularweight distributions compared to what was observed with MMAO activation.Compared to the previous analogues as well as prototype iron complexes,the OH functionality in developed iron precatalysts resulted in simultaneouslyimproved activities, molecular weights, and dispersity of polyethyleneacross a broad polymerization temperature range (30–70 °C).The performance likely originates from an OH functionality–cocatalystinteraction, which could offer important insights for controllingsolution ethylene polymerization. Moreover, a high temperature facilitatesβ-H elimination, producing sterically linear polyethylene withunsaturation at terminal positions. This was confirmed by differentialscanning calorimetry (<em>T</em>_m = 128.34–134.98°C) as well as by high-temperature ¹H/¹³C NMR spectroscopic measurements.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 4","pages":"398–410"},"PeriodicalIF":7.7,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147821561","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Is Iodine Interstitial a Recombination Center in FAPbI3? Effects of Temperature Revisited","authors":"Wenjun Chu,&nbsp;Zhenyu Li","doi":"10.1021/prechem.5c00109","DOIUrl":"10.1021/prechem.5c00109","url":null,"abstract":"<p>On the basis of zero-temperaturestatic electronic structure calculations,iodine interstitial has been considered as a recombination centerin hybrid perovskites since its defect state is within the bandgap.Such a picture was also used to explain why light-induced latticeexpansion improves the power conversion in hybrid perovskites. Inthis study, ab initio molecular dynamics simulations predict that,at room temperature, the iodine interstitial defect level falls belowthe valence band maximum (VBM), excluding it as an important recombinationcenter. Nonadiabatic molecular dynamics simulations suggest that theelongation of carrier lifetime under strain is a result of weakernonadiabatic coupling mainly due to the localization of conductionband minimum (CBM). These results demonstrate the importance of explicitlysampling structures at desired temperature and thus considering temperatureeffects on carrier dynamics beyond the harmonic approximation.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 4","pages":"507–513"},"PeriodicalIF":7.7,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147821583","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Graph Attention Networks for Accurate and Explainable Prediction of CO2 Solubility in Diverse Physical Solvents","authors":"Chenggang Bao,&nbsp;Zhou Fan,&nbsp;Chundong Zhang,&nbsp;Zunmin Zhang","doi":"10.1021/prechem.5c00207","DOIUrl":"10.1021/prechem.5c00207","url":null,"abstract":"<p>The rational design and high-throughput screening ofsustainableCO₂ capture solvents are crucial for industrial decarbonization.Recent advances in artificial intelligence provide reliable and interpretabletools to accelerate this process. Here, we developed four neural networkmodels trained on a curated dataset of 1,671 experimentally measuredCO₂ solubility values spanning diverse solvent structuresand operating conditions. Model development employed Bayesian hyperparameteroptimization and 5-fold cross-validation to ensure consistent androbust performance. Among these models, the graph attention network(GAT) achieves the highest predictive accuracy (<em>R</em>² = 0.9837, RMSE = 0.0342) and exhibits strong robustnessto perturbations in temperature, pressure, and solubility values.To enhance interpretability, we introduced a perturbation-based sensitivityanalysis specifically tailored for graph-based models, enabling atomic-levelattribution of solubility predictions. This analysis revealed polarizabilityas the dominant positive contributor, while heavy atom degree andhydrogen-bonding features act as primary negative contributors, consistentwith physical absorption mechanisms. These findings demonstrate thepotential of graph-based neural networks as accurate, robust, andinterpretable tools for the data-driven design of green solvents forefficient CO₂ capture.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 4","pages":"428–438"},"PeriodicalIF":7.7,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147821535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of Bis-Schiff Base (1E,1′E)‑1,1′-(1,4-Phenylene)bis(N‑(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methanimine): A Combined Experimental and Theoretical Approach","authors":"Natarajan Elangovan","doi":"10.1021/prechem.5c00188","DOIUrl":"10.1021/prechem.5c00188","url":null,"abstract":"<p>Terephthalaldehyde and 2,3-dihydrobenzo­[<em>b</em>]­dioxin-6-aminewere used to synthesize the Schiff base compound (1<em>E</em>,1′<em>E</em>)-1,1′-(1,4-phenylene)­bis­(<em>N</em>-(2,3-dihydrobenzo­[<em>b</em>]­dioxin-6-yl)­methanimine)(TPH14BZ). FT-IR, NMR, UV–visible, and fluorescence spectroscopywere employed to characterize the synthesized compound. Using the6-311G­(d,p) basis set and the DFT/B3LYP method, the optimized moleculargeometry of TPH14BZ was computed. Density functional theory (DFT)calculations were then employed to investigate the fundamental reactiveproperties. At the B3LYP/6-311G­(d,p) level, natural bond orbital (NBO)analysis was carried out to investigate electron density delocalization,intramolecular charge transfer (ICT), and intermolecular hydrogenbonding. Plots of the density of states (DOS) were examined and discussed.Molecular electrostatic potential (MEP), electron localization function(ELF), and localized orbital locator (LOL) studies were employed tosupplement the analysis of frontier molecular orbitals (FMOs). Thermodynamiccharacteristics and the HOMO–LUMO energy gap were assessed.Visual information about the compound’s reactivity patternswas obtained through topological and MEP analyses. NBO and chargedistribution studies found localized charges surrounding the molecularmoiety. The biologically active binding sites and their interactionprofiles in the synthesized compound were validated through moleculardocking studies.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 4","pages":"456–476"},"PeriodicalIF":7.7,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147821549","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Eco-Friendly Corn Silk-Based Triboelectric Nanogenerator Sensor for Automated Human Motion Recognition using Boosting-Driven Machine Learning","authors":"Harwinder Singh,&nbsp;Harminder Singh,&nbsp;Ravinder Singh Sawhney,&nbsp;Kuldeep Singh,&nbsp;Khushmeet Singh","doi":"10.1021/prechem.5c00180","DOIUrl":"10.1021/prechem.5c00180","url":null,"abstract":"<p>Human activity monitoring plays a critical role in clinicaldiagnostics,fitness assessment, remote patient care, and related domains. In thisstudy, we design and develop a biodegradable, environmentally friendlytriboelectric nanogenerator (TENG) sensor using corn silk and integrateit with machine learning techniques for intelligent human motion detection.The work emphasizes the use of sustainable and biodegradable materialsto advance green electronic systems. Corn silk, an abundant agriculturalbyproduct, serves as the primary triboelectric material in the proposedsensor. The corn silk-based TENG is capable of charging commercialcapacitors and generates an output voltage of 101 V. In addition,the autonomous eco-friendly sensor is evaluated as a wearable devicefor capturing and distinguishing user activities such as jumping,running, and walking. To enhance activity recognition accuracy, anensemble machine learning model based on a Histogram gradient boostingclassifier is integrated with the TENG output signals. The model achievesa classification accuracy of 98.7% across the three targeted activities.Furthermore, a graphical user interface is developed to seamlesslycombine the optimized machine learning model with real-time TENG sensorinputs for efficient human activity recognition. Overall, this studypresents a customized TENG-based sensing methodology and highlightsits potential for developing intelligent, self-powered, and human-motionmonitoring systems.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 4","pages":"477–495"},"PeriodicalIF":7.7,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147821572","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fine Tuning of Tyrosine-Derived Amphiphilic and Bolaamphiphilic Gelators for the Formation of pH-Responsive Supramolecular Gels","authors":"Fabia Cenciarelli,&nbsp;Demetra Giuri,&nbsp;Silvia Pieraccini,&nbsp;Sofia Chinelli,&nbsp;Devis Montroni,&nbsp;Simone D’Agostino,&nbsp;Claudia Tomasini","doi":"10.1021/prechem.5c00326","DOIUrl":"10.1021/prechem.5c00326","url":null,"abstract":"<p>Low-molecular-weight gelators (LMWGs) are small organicmoleculesthat self-assemble through noncovalent interactions into fibrous networkscapable of immobilizing solvents to create supramolecular gels thatcan be used in biomedical applications and other fields. Unlike robustpolymeric gels, LMWGs offer tunability, stimuli-responsiveness, andeasy degradation. Designing effective LMWGs requires a delicate balanceof their weak, noncovalent interactions to form fibers instead ofcrystals. We investigated the critical molecular features requiredfor the formation of a stimuli-responsive supramolecular gel derivedfrom <em>O</em>-benzyl tyrosine. The amino moiety of the aminoacid was coupled with six different fatty acids, yielding a seriesof compounds. Our screening revealed that Adi-[Tyr­(Bn)]₂ and Aze-[Tyr­(Bn)]₂ emerged as successful gelators, formingrobust and responsive gels, while the other homologues formed lessstable gels or precipitates, often yielding crystalline materials.The viscoelastic and self-assembly properties of the gels were comprehensivelyanalyzed by rheology, electronic circular dichroism (ECD), and scanningelectron microscopy (SEM), while single-crystal x-ray diffraction(SC-XRD) was used to confirm and elucidate their structural features.Interestingly, the ECD profile of Aze-[Tyr­(Bn)]₂ was reminiscentof collagen-mimetic assemblies, which are of interest for applicationsin tissue engineering and the design of biomaterials.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 4","pages":"368–379"},"PeriodicalIF":7.7,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147821576","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Separated Energy Domains in the Sequential Hydration of a Benzonitrile Radical Cation","authors":"Bingzheng Wu,&nbsp;Shirong Wang,&nbsp;Xin Xu,&nbsp;Sai Duan","doi":"10.1021/prechem.5c00294","DOIUrl":"10.1021/prechem.5c00294","url":null,"abstract":"<p>The sequential hydration of organic radical cations providesamodel system to investigate the intriguing interaction between theradical and solvent with unconventional carbon-based ionic hydrogenbonds. In this context, a benzonitrile radical cation (BN^•+) bonded to water (H₂O) has been experimentally investigatedby infrared (IR) spectrum with a single water molecule and mass spectrawith up to seven water molecules. In this work, we performed a comprehensivepotential energy surface search at the highly accurate doubly hybriddensity functional theory (XYGJ-OS) and couple-cluster level to exhaustivelyexplore the low-lying structures of BN^•+–(H₂O)_{<em>n</em>=1–6}. For <em>n</em> = 1, an isomer where water binds to the <em>ortho</em>-C–Hgroup is determined as the most populated configuration at room temperaturedue to its low energy and chirality. Calculated thermal-averaged IRspectrum reveals that this ortho-isomer plays an essential role inquantitative reproduction of the experimentally measured counterpartof BN^•+–H₂O. As the number ofwater molecules increases, a kind of distonic cation including a cyclethat consists of a protonated water cluster, cyano group, and hydroxylsubstituent is identified as the kinetically dominant species at ambientconditions, which requires overcoming an energy barrier as high as30 kcal/mol to isomerize to the most stable configurations. The characteristicprotonated water cluster moiety in the kinetically stable isomersresults in strong ionic hydrogen bonds, which are responsible forthe absence of signals of BN^•+–(H₂O)_{<em>n</em>≤3} in experimental mass spectra.Calculated IR spectra demonstrate that the range between 1700 and2700 cm^–1 is the diagnostic region for distinguishingkinetically and thermodynamically stable isomers. These findings establisha paradigm for the interaction between BN^•+ andwater, paving the way for a further understanding of the hydrationof organic radical cations.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 4","pages":"388–397"},"PeriodicalIF":7.7,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147821570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molybdenum-Catalyzed One-Step Synthesis of Tetrahydroquinolines","authors":"Fatima Noor Ul Huda,&nbsp;Umm E Rubab,&nbsp;Tahir Rahman,&nbsp;Junjie Zhang,&nbsp;Ajmal Khan","doi":"10.1021/prechem.5c00320","DOIUrl":"10.1021/prechem.5c00320","url":null,"abstract":"<p>Through an earth-abundant molybdenum-catalyzed,borrowing hydrogencoupling reaction, a simple and efficient synthesis of tetrahydroquinolinesfrom (2-amino aryl) methanol and α-branched alcohols has beenreported. The current methodology proceeds via an atom-efficient andstep-economic pathway, along with no need for further reducing agent,broad substrate scope, and operational simplicity, providing a practicaland important way for the smooth synthesis of these types of biologicallyrelevant products.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 4","pages":"380–387"},"PeriodicalIF":7.7,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147821589","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Breaking the Activity-Stability Trade-off in Acidic OER via Mechanism Switching on Mo-Doped RuO2","authors":"Jing Gao,&nbsp;Yuqi Jiang,&nbsp;Siyi Wang,&nbsp;Bo Han,&nbsp;Mingrui Guo,&nbsp;Shuxing Bai","doi":"10.1021/prechem.5c00276","DOIUrl":"10.1021/prechem.5c00276","url":null,"abstract":"<p>Ruthenium oxide (RuO₂)is currently regarded as thepreferred catalyst for the oxygen evolution reaction (OER) under acidicconditions. However, it faces issues of overoxidation and dissolutionduring the reaction process. Therefore, developing highly efficientand durable bifunctional electrocatalysts is crucial for acidic waterelectrolysis hydrogen production. This work reports a Ru–Mobimetallic catalyst that enhances performance and stability in theacidic oxygen evolution reaction (OER) by incorporating Mo into RuO₂. The optimized Ru₁Mo₁–O/C exhibitsan overpotential of only 167 mV at a current density of 10 mA·cm^–2, significantly lower than that of commercial RuO₂ (354 mV), with a Tafel slope of 57.7 mV·dec^–1, indicating fast kinetic rates. Furthermore, Ru₁Mo₁–O/C maintains durability for 255 h in 0.5 M H₂SO₄ solution, offering a breakthrough in addressingthe durability issue of ruthenium-based catalysts. Through the H/Disotope effect, we demonstrate that Mo incorporation accelerates protonreaction kinetics, providing strong evidence for suppressing Ru overoxidation.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 4","pages":"420–427"},"PeriodicalIF":7.7,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147821308","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational Insights into Divergent Pd-Catalyzed Oxidations with Oxone: Unveiling Dual Wacker and Oxo-Hydroxylation Pathways","authors":"Zhuanzhuan Su,&nbsp;Liping Chen,&nbsp;Shuaizhong Zhang,&nbsp;Xianwen Zeng,&nbsp;Shuai Zhang,&nbsp;Yuchen Yang,&nbsp;Xue Wang,&nbsp;Wenjie Lan,&nbsp;Zhijie Chen,&nbsp;Yuehong Zou,&nbsp;Qingqing Nie,&nbsp;Wenqiang Cao,&nbsp;Jinquan Zhang,&nbsp;Ziyan Meng","doi":"10.1021/prechem.5c00281","DOIUrl":"10.1021/prechem.5c00281","url":null,"abstract":"<p>Pd­(II)-catalyzed Wacker oxidation represents a robustand attractive route to methyl ketones from terminal alkenes in modernorganic synthesis. In this work, we report a tunable oxidation systemthat employs oxone (potassium peroxymonosulfate) as a green oxidantand di­(pyridin-2-yl)­amine as an effective ligand. Notably, the presenceof water triggers a mechanistic divergence from the conventional Wacker-typeoxidation to a previously unrecognized radical pathway, enabling selectiveaccess to α-hydroxy ketones. Combined experimental and computationalstudies confirm that methyl ketones are generated via the classical1,2-hydride migration, whereas α-hydroxy ketones arise througha radical mechanism pathway followed by an OAc^–-assistedintermolecular proton transfer. This work provides fundamental insightsinto water-mediated radical pathways in Pd-catalyzed oxidations andestablishes a strategy for selective functionalization of terminalalkenes.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 4","pages":"411–419"},"PeriodicalIF":7.7,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147821545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}