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Theoretical prediction of novel Li–Ag(II)–F quantum magnets using evolutionary algorithms 基于进化算法的新型Li-Ag (II) -F量子磁体的理论预测
IF 1.6 4区 化学
Journal of Fluorine Chemistry Pub Date : 2026-07-01 Epub Date: 2026-07-07 DOI: 10.1016/j.jfluchem.2026.110597
Katarzyna Kuder, Wojciech Grochala
{"title":"Theoretical prediction of novel Li–Ag(II)–F quantum magnets using evolutionary algorithms","authors":"Katarzyna Kuder,&nbsp;Wojciech Grochala","doi":"10.1016/j.jfluchem.2026.110597","DOIUrl":"10.1016/j.jfluchem.2026.110597","url":null,"abstract":"<div><div>This work explores the thermodynamic stability, crystal structures and magnetic properties of ternary Li–Ag(II)–F compounds. Convex-hull analysis shows all predicted structures slightly above the LiF + AgF<sub>2</sub> decomposition line, indicating their metastability. Nevertheless, synthetic routes employing F<sub>2</sub> gas or F radicals, or a thermal decomposition of LiAgF<sub>4</sub> precursor, should allow for their preparation. All structures exhibit antiferromagnetic ground states, with LiAgF<sub>3</sub>_2 polymorph exhibiting an exceptionally large superexchange constant of ca. –380 meV within [Ag<sub>2</sub>F<sub>7</sub>] dimers.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"292 ","pages":"Article 110597"},"PeriodicalIF":1.6,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148582297","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}
引用次数: 0
Reactions of polyfluorinated chalcones with hydroxylamine and subsequent intramolecular cyclization 多氟查尔酮与羟胺的反应及随后的分子内环化
IF 1.6 4区 化学
Journal of Fluorine Chemistry Pub Date : 2026-07-01 Epub Date: 2026-06-23 DOI: 10.1016/j.jfluchem.2026.110591
I.N. Gavrilov, N.A. Orlova, P.A. Demakov, T.V. Rybalova
{"title":"Reactions of polyfluorinated chalcones with hydroxylamine and subsequent intramolecular cyclization","authors":"I.N. Gavrilov,&nbsp;N.A. Orlova,&nbsp;P.A. Demakov,&nbsp;T.V. Rybalova","doi":"10.1016/j.jfluchem.2026.110591","DOIUrl":"10.1016/j.jfluchem.2026.110591","url":null,"abstract":"<div><div>Polyfluorinated chalcones react with hydroxylamine hydrochloride to form oximes, 3-hydroxylaminooximes, dihydroquinoline and benzisoxazole derivatives, depending on the chalcone structure and the reaction conditions. The last two structure types are formed as a result of intramolecular cyclization by replacing the ortho-fluorine atom in the perfluoro phenyl ring next to the carbonyl group.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"292 ","pages":"Article 110591"},"PeriodicalIF":1.6,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148587712","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}
引用次数: 0
α-perfluoroalkylthiolation reaction of β-ketoesters with perfluoroalkyl sulfoxides β-酮酯与全氟烷基亚砜的α-全氟烷基硫基化反应
IF 1.9 4区 化学
Journal of Fluorine Chemistry Pub Date : 2026-04-01 Epub Date: 2026-04-13 DOI: 10.1016/j.jfluchem.2026.110568
Yang Li, Min Jiang, Jin-Tao Liu
{"title":"α-perfluoroalkylthiolation reaction of β-ketoesters with perfluoroalkyl sulfoxides","authors":"Yang Li,&nbsp;Min Jiang,&nbsp;Jin-Tao Liu","doi":"10.1016/j.jfluchem.2026.110568","DOIUrl":"10.1016/j.jfluchem.2026.110568","url":null,"abstract":"<div><div>A practical and efficient protocol for the α-perfluoroalkylthiolation of β-ketoesters was developed using perfluoroalkyl sulfoxides as perfluoroalkylthiolating reagents and trifluoromethanesulfonic anhydride (Tf₂O) as the activator. A series of α-perfluoroalkylthiolated ketone derivatives were synthesized in moderate to good yields under mild conditions. This transformation is compatible with both aromatic and aliphatic β-ketoesters and features a broad substrate scope. A possible reaction pathway was proposed based on experimental results.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"291 ","pages":"Article 110568"},"PeriodicalIF":1.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147703209","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}
引用次数: 0
Expanding the biocatalytic toolbox: PLE-catalyzed kinetic resolution and lipophilicity modulation of 2-fluoroalkyl chroman-4-ols 扩展生物催化工具箱：2-氟烷基铬-4-醇的le催化动力学分解和亲脂性调节
IF 1.9 4区 化学
Journal of Fluorine Chemistry Pub Date : 2026-04-01 Epub Date: 2026-04-07 DOI: 10.1016/j.jfluchem.2026.110566
Oleksii S. Timokhin , Andrii S. Rashevskyi , Olexandr V. Kucher , Dmytro Lesyk , Yuliia Holota , Petro Borysko , Stepan G. Pilyo , Oleksandr O. Grygorenko , Viktoriia S. Moskvina
{"title":"Expanding the biocatalytic toolbox: PLE-catalyzed kinetic resolution and lipophilicity modulation of 2-fluoroalkyl chroman-4-ols","authors":"Oleksii S. Timokhin ,&nbsp;Andrii S. Rashevskyi ,&nbsp;Olexandr V. Kucher ,&nbsp;Dmytro Lesyk ,&nbsp;Yuliia Holota ,&nbsp;Petro Borysko ,&nbsp;Stepan G. Pilyo ,&nbsp;Oleksandr O. Grygorenko ,&nbsp;Viktoriia S. Moskvina","doi":"10.1016/j.jfluchem.2026.110566","DOIUrl":"10.1016/j.jfluchem.2026.110566","url":null,"abstract":"<div><div>Chroman-4-ols bearing 2-fluoroalkyl substituents are highly valuable 3D scaffolds in medicinal chemistry. Herein, we report a robust chemoenzymatic methodology for the asymmetric synthesis of enantioenriched 2-fluoroalkyl-substituted chroman-4-ols. The approach features a highly diastereoselective reduction of 2-fluoroalkyl chromones followed by an efficient pig liver esterase (PLE)-catalyzed hydrolytic kinetic resolution of the corresponding racemic acetates. This sequence provided access to both enantiomers of the target chroman-4-ols – directly via the enzymatically cleaved (2<em>R</em>,4<em>R</em>)-alcohols and through mild alcoholysis of the unreacted (2<em>S</em>,4<em>S</em>)-acetates – with excellent optical purities (up to &gt;99% <em>ee</em>) and high selectivity factors (typically <em>S</em> &gt; 100) for a series of derivatives bearing CHF<sub>2</sub>, CF<sub>3</sub>, C<sub>2</sub>F<sub>5</sub>, CF<sub>2</sub>Me, and CF<sub>2</sub>Cl groups. Furthermore, systematic physicochemical profiling uncovered a pronounced dichotomy in lipophilicity: while the reduction of non-fluorinated chromones to chromanols results in a negligible change or slight increase in Log<em>P</em>, the reduction of their fluorinated analogs causes a substantial drop in lipophilicity. The proposed chemotypes enable simultaneous control over both the 3D stereochemical space and the ADME profile, allowing for rational design of fluorinated chroman-based potential therapeutics.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"291 ","pages":"Article 110566"},"PeriodicalIF":1.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147703212","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}
引用次数: 0
Synthesis and biological activity of 2-SF5-pyridyl substituted analogs of commercial neonicotinoid insecticides Sulfoxaflor, Flupyradifurone, Imidacloprid and Thiamethoxam 新烟碱类商品杀虫剂亚砜、氟吡喃酮、吡虫啉和噻虫嗪的2- sf5 -吡啶取代类似物的合成及生物活性
IF 1.9 4区 化学
Journal of Fluorine Chemistry Pub Date : 2026-04-01 DOI: 10.1016/j.jfluchem.2026.110565
Oleksandr S. Kanishchev , Andrew J.F. Edmunds , Peter Maienfisch , William R. Dolbier Jr
{"title":"Synthesis and biological activity of 2-SF5-pyridyl substituted analogs of commercial neonicotinoid insecticides Sulfoxaflor, Flupyradifurone, Imidacloprid and Thiamethoxam","authors":"Oleksandr S. Kanishchev ,&nbsp;Andrew J.F. Edmunds ,&nbsp;Peter Maienfisch ,&nbsp;William R. Dolbier Jr","doi":"10.1016/j.jfluchem.2026.110565","DOIUrl":"10.1016/j.jfluchem.2026.110565","url":null,"abstract":"<div><div>In this paper, we report synthesis and bioactivity studies of four 2-SF<sub>5</sub>-pyridyl substituted analogs of commercial neonicotinoid insecticides. Despite many known examples when substitution of CF<sub>3</sub>-group with SF<sub>5</sub>-group can enhance bioactivity profile of the target molecule, we have discovered that in the series of 2-SF<sub>5</sub>-pyridyl analogs of Sulfoxaflor, Flupyradifurone, Imidacloprid and Thiamethoxam that substitution did not lead to any improvement in biological activity as compared to trifluoromethyl- and/or chloro‑substituted congeners.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"291 ","pages":"Article 110565"},"PeriodicalIF":1.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147656406","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}
引用次数: 0
Refrigerant solubility in 1-ethyl-3-methylimidazolium bis(fluorosulfonyl)imide and upper-bound for R-410A separation with ionic liquids 制冷剂在1-乙基-3-甲基咪唑双（氟磺酰基）亚胺中的溶解度和R-410A与离子液体分离的上界
IF 1.9 4区 化学
Journal of Fluorine Chemistry Pub Date : 2026-04-01 Epub Date: 2026-04-30 DOI: 10.1016/j.jfluchem.2026.110571
Miguel Viar, Gabriel Zarca, Ane Urtiaga
{"title":"Refrigerant solubility in 1-ethyl-3-methylimidazolium bis(fluorosulfonyl)imide and upper-bound for R-410A separation with ionic liquids","authors":"Miguel Viar,&nbsp;Gabriel Zarca,&nbsp;Ane Urtiaga","doi":"10.1016/j.jfluchem.2026.110571","DOIUrl":"10.1016/j.jfluchem.2026.110571","url":null,"abstract":"<div><div>Ionic liquids (ILs) are promising entrainers for the separation of azeotropic refrigerant mixtures, particularly within the ongoing transition toward low-global-warming-potential (GWP) alternatives. The development of extractive distillation processes requires reliable vapor–liquid equilibrium (VLE) data and accurate thermodynamic models. In this work, the solubility of several hydrofluorocarbons (R-32, R-125 and R-134a), hydrofluoroolefins (R-1234yf and R-1234ze(E)) and CO₂ in 1-ethyl-3-methylimidazolium bis(fluorosulfonyl)imide ([C₂C₁im][FSI]) was experimentally determined over temperatures from 283.15 to 323.15 K and pressures up to 1.1 MPa applying the isochoric saturation method. All refrigerant/IL systems were satisfactorily described using both the Peng–Robinson equation of state coupled with the Boston–Mathias mixing rule and the Non-Random Two-Liquid (NRTL) activity coefficient model, yielding average absolute deviations below 1% and 6%, respectively. The relative absorption performance was assessed through the Henry’s law constants and mixing thermodynamic properties, showing that the IL selected exhibited high ideal selectivity towards different refrigerant blends. In the case of R-410A, a near-azeotropic mixture of R-32 and R-125, the [C<sub>2</sub>C<sub>1</sub>im][FSI] selectivity was higher than previously reported for any other IL with a fluorinated anion, yet lower than for nitrile-based ILs. Furthermore, an upper-bound relationship between the ideal R-32/R-125 selectivity and R-32 absorption capacity was reported for the first time, establishing a quantitative benchmark for future IL screening and design. The presented data and its subsequent analysis expand the available thermodynamic knowledge for refrigerant/IL systems and provide a basis for future development an IL-based separation process for R-410A.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"291 ","pages":"Article 110571"},"PeriodicalIF":1.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147797782","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}
引用次数: 0
Erratum to “Fluoride ion detection with heterocyclic chromogenic and fluorogenic probes: Molecular design and response pathways” [Journal of Fluorine Chemistry 290 (2026) 110543] 对“杂环显色和荧光探针检测氟离子：分子设计和响应途径”的勘误[氟化学杂志290 (2026)110543]
IF 1.9 4区 化学
Journal of Fluorine Chemistry Pub Date : 2026-04-01 Epub Date: 2026-03-19 DOI: 10.1016/j.jfluchem.2026.110560
Duraisamy Udhayakumari , A. Nanthakumar
{"title":"Erratum to “Fluoride ion detection with heterocyclic chromogenic and fluorogenic probes: Molecular design and response pathways” [Journal of Fluorine Chemistry 290 (2026) 110543]","authors":"Duraisamy Udhayakumari ,&nbsp;A. Nanthakumar","doi":"10.1016/j.jfluchem.2026.110560","DOIUrl":"10.1016/j.jfluchem.2026.110560","url":null,"abstract":"","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"291 ","pages":"Article 110560"},"PeriodicalIF":1.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147995617","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}
引用次数: 0
Obituary: Professor Herbert Walter Roesky (1935–2025) – transforming fluorine chemistry across the periodic table 讣告：赫伯特·沃尔特·罗斯基教授（1935-2025）——改变了元素周期表上的氟化学
IF 1.9 4区 化学
Journal of Fluorine Chemistry Pub Date : 2026-04-01 DOI: 10.1016/j.jfluchem.2026.110563
Sakya S. Sen , Gašper Tavčar
{"title":"Obituary: Professor Herbert Walter Roesky (1935–2025) – transforming fluorine chemistry across the periodic table","authors":"Sakya S. Sen ,&nbsp;Gašper Tavčar","doi":"10.1016/j.jfluchem.2026.110563","DOIUrl":"10.1016/j.jfluchem.2026.110563","url":null,"abstract":"","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"291 ","pages":"Article 110563"},"PeriodicalIF":1.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147995247","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}
引用次数: 0
Corrigendum to “Luminescent, highly halogenated 2-(2-hydroxyphenyl)benzothiazole derivatives and their zinc complexes” [Journal of Fluorine Chemistry 2023, 270, 110165] “发光的，高度卤化的2-（2-羟基苯基）苯并噻唑衍生物及其锌配合物”的勘误表[氟化学杂志2023,270,110165]
IF 1.9 4区 化学
Journal of Fluorine Chemistry Pub Date : 2026-04-01 Epub Date: 2026-03-01 DOI: 10.1016/j.jfluchem.2026.110551
Lana Hadi Chawishli , Aya Ibrahim , Svitlana Karamshuk , Hana Khan , Majid Motevalli , Saltanat Toiganbayeva , Isaac Abrahams , William P Gillin , Peter B Wyatt
{"title":"Corrigendum to “Luminescent, highly halogenated 2-(2-hydroxyphenyl)benzothiazole derivatives and their zinc complexes” [Journal of Fluorine Chemistry 2023, 270, 110165]","authors":"Lana Hadi Chawishli ,&nbsp;Aya Ibrahim ,&nbsp;Svitlana Karamshuk ,&nbsp;Hana Khan ,&nbsp;Majid Motevalli ,&nbsp;Saltanat Toiganbayeva ,&nbsp;Isaac Abrahams ,&nbsp;William P Gillin ,&nbsp;Peter B Wyatt","doi":"10.1016/j.jfluchem.2026.110551","DOIUrl":"10.1016/j.jfluchem.2026.110551","url":null,"abstract":"","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"291 ","pages":"Article 110551"},"PeriodicalIF":1.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147995619","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}
引用次数: 0
1H, 13C, 15N, and 19F random coil NMR shifts of trifluoromethyl-bearing amino acids 含三氟甲基氨基酸的1H， 13C， 15N和19F随机线圈核磁共振偏移
IF 1.9 4区 化学
Journal of Fluorine Chemistry Pub Date : 2026-04-01 Epub Date: 2026-04-22 DOI: 10.1016/j.jfluchem.2026.110567
David Reiter, Selin Türk, Mario Schubert, Beate Koksch
{"title":"1H, 13C, 15N, and 19F random coil NMR shifts of trifluoromethyl-bearing amino acids","authors":"David Reiter,&nbsp;Selin Türk,&nbsp;Mario Schubert,&nbsp;Beate Koksch","doi":"10.1016/j.jfluchem.2026.110567","DOIUrl":"10.1016/j.jfluchem.2026.110567","url":null,"abstract":"<div><div>Fluorine-labeling is a powerful technique in biomolecular NMR, yet its application is often hindered by a lack of standardized reference data for non-natural residues. In this work, we report the multinuclear random coil chemical shifts (<sup>1</sup>H, <sup>13</sup>C, <sup>15</sup>N, and <sup>19</sup>F) for three commercially available, trifluoromethyl-bearing amino acids: trifluoroaminobutyric acid (TfAbu), trifluoronorvaline (TfNva), and 2-trifluoromethyltryptophan ((2-Tfm)Trp). These residues exhibit steric profiles comparable to the canonical amino acids Val, Leu, and Trp, respectively, making them suitable reporters for on-site <sup>19</sup>F-labeling of proteins. Random coil data was recorded using a well-established hexapeptide model (Gly-Gly-X-Ala-Gly-Gly). The obtained chemical shifts are highly consistent with the dataset established by Wishart et al. (1995), thereby providing the foundational framework for NMR-based structure elucidation of complex, fluorine-labeled biomolecules.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"291 ","pages":"Article 110567"},"PeriodicalIF":1.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147749733","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}
引用次数: 0
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