Journal of Fluorine Chemistry最新文献

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Theoretical study on the compatibility of C4F7N decomposition products with metal oxides: First-principles C4F7N分解产物与金属氧化物相容性的理论研究：第一性原理

IF 1.7 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Fluorine Chemistry

Pub Date : 2025-03-04 DOI: 10.1016/j.jfluchem.2025.110417

Gang Peng , Xiajin Rao , Dajian Li , Benli Liu , Yingyu Wu

The compatibility between the gas and solid materials within the gas chamber is key to ensuring the safe operation of electrical equipment. Current research primarily focuses on the compatibility between the C₄F₇N (Heptafluoroisobutyronitrile) and the solid materials used in equipment. However, C₄F₇N decomposes under electrical and thermal fault conditions, while metal materials are also prone to oxidation during the manufacturing and operation processes. In this paper, the interaction systems between the main decomposition products of C₄F₇N (CO, CF₄ and C₃F₆(perfluoropropene)) and typical metal surface oxides (Al₂O₃, CuO) are established. Based on first-principles, the interaction energy, charge transfer, electronic density of states, differential charge density, and weak interaction forces are evaluated as five microscopic parameters. The interaction mechanisms between the decomposition products of C₄F₇N and the surface oxides of typical metal materials are analyzed at the microscopic level, further assessing their compatibility. The results show that both CO and CF₄ exhibit weak interactions with the Al₂O₃(0 0 0 1) interface, demonstrating good compatibility. However, the interaction energy between C₃F₆ and the Al₂O₃(0 0 0 1) interface reaches -3.13 eV with a charge transfer of 0.336e, showing significant charge accumulation, as well as stronger interactions, and the apparent overlap between the 2p orbitals of F atoms and the 3p orbitals of Al atoms between 0eV-6eV. This suggests the potential formation of chemical bonds, leading to poor compatibility. The interactions between CO, CF₄ and C₃F₆ with the CuO(1 1 1) interface are all weak, indicating good compatibility. In conclusion, to ensure the safe operation of C₄F₇N/CO₂ environmentally friendly gas-insulated equipment, it is recommended to maximize the use of copper materials in metal equipment and avoid prolonged exposure of the equipment to environments prone to oxidation, thereby further enhancing the stability and reliability of the equipment.

气室内气体和固体材料的相容性是保证电气设备安全运行的关键。目前的研究主要集中在C4F7N（七氟异丁腈）与设备中使用的固体材料之间的相容性。然而，C4F7N在电气和热故障条件下会分解，而金属材料在制造和使用过程中也容易氧化。本文建立了C4F7N主要分解产物（CO、CF4和C3F6（全氟丙烯））与典型金属表面氧化物（Al2O3、CuO）的相互作用体系。基于第一性原理，将相互作用能、电荷转移、电子态密度、微分电荷密度和弱相互作用力作为5个微观参数进行了评价。从微观层面分析了C4F7N分解产物与典型金属材料表面氧化物的相互作用机理，进一步评价了它们的相容性。结果表明：CO和CF4与Al2O3（0 0 0 1）界面均表现出弱相互作用，具有良好的相容性；而C3F6与Al2O3（0 0 0 1）界面的相互作用能达到-3.13 eV，电荷转移量为0.336e，表现出明显的电荷积累和较强的相互作用，在0eV-6eV之间，F原子的2p轨道和Al原子的3p轨道存在明显的重叠。这表明可能形成化学键，导致相容性差。CO、CF4和C3F6与CuO（1 1 1）界面的相互作用均较弱，相容性较好。综上所述，为确保C4F7N/CO2环保气体绝缘设备的安全运行，建议在金属设备中最大限度地使用铜材料，避免设备长时间暴露在易氧化的环境中，从而进一步增强设备的稳定性和可靠性。

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引用次数: 0

Fluorinated vs. non-fluorinated 1,3-dimethoxypropane: A comparative analysis for lithium metal battery applications 氟化与非氟化1,3-二甲氧基丙烷：锂金属电池应用的比较分析

IF 1.7 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Fluorine Chemistry

Pub Date : 2025-02-27 DOI: 10.1016/j.jfluchem.2025.110418

Alexander A. Hizbullin, Irina V. Kutovaya, Olga I. Shmatova

引用次数: 0

Retro-favorskii reaction employing fluoride sources and its use as immobilization strategy 采用氟化物源的retrofavorskii反应及其作为固定策略的应用

IF 1.7 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Fluorine Chemistry

Pub Date : 2025-02-24 DOI: 10.1016/j.jfluchem.2025.110405

Andrea Giovanelli , Marco Carlotti

In this study, we developed a novel and simple approach to perform retro-Favorskii type reactions comprising the use of a readily available fluoride source. Compared to the methods usually employed – which rely on the use of strong basic systems, such as KOH in toluene, at high temperatures and a reaction time of several hours – the one we propose employs milder conditions, shorter reaction times, is compatible with more solvents, and produces no appreciable amount of byproducts, thus allowing simple workup procedures. The reaction we describe is enabled by the strong basic character of the fluoride ion in absence of water. However, we observed that the reaction is remarkably tolerant to humidity and no anhydrous conditions are needed, making the reaction extremely straightforward to perform. The possibility of performing such reactions in a fast and reliable manner, without the appreciable formation of byproducts, can offer new interesting opportunities to efficiently employ propargyl alcohols derivatives as a masking group for carbonyls. The latter approach can be particularly interesting for the synthesis and derivatization of carbonyl-rich compounds – such as large, conjugated, electron-deficient systems or quinoid-based pigments – for which the limited solubility often precludes the synthesis of certain derivatives or their application in functional devices.

在这项研究中，我们开发了一种新颖而简单的方法来进行回溯法沃斯基型反应，包括使用现成的氟化物源。通常采用的方法依赖于使用强碱性系统，如甲苯中的KOH，在高温下和几个小时的反应时间，与之相比，我们提出的方法使用更温和的条件，更短的反应时间，与更多的溶剂兼容，并且不会产生大量的副产物，因此允许简单的后续处理程序。我们所描述的反应是由于氟离子在没有水的情况下具有很强的碱性而发生的。然而，我们观察到该反应对湿度非常耐受，不需要无水条件，使反应非常简单。以一种快速可靠的方式进行这种反应的可能性，而不会产生明显的副产物，可以为有效地利用丙炔醇衍生物作为羰基的掩蔽基团提供新的有趣的机会。后一种方法对于富羰基化合物的合成和衍生化特别有趣，例如大的、共轭的、缺电子的系统或奎宁类色素，这些化合物的有限溶解度往往妨碍了某些衍生物的合成或它们在功能装置中的应用。

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引用次数: 0

Clean photochemical conversion of perfluoroalkylated phenanthrene-9,10-o-quinones to perfluoroalkylated diphenic anhydrides 全氟烷基化菲-9,10-邻醌制全氟烷基化二苯酐的清洁光化学转化

IF 1.7 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Fluorine Chemistry

Pub Date : 2025-02-21 DOI: 10.1016/j.jfluchem.2025.110406

Shankar Gairhe, Mason Ferrie, Haoran Sun

Under light irradiation, carbonyl compounds interact with molecular oxygen, a common excited state quencher, resulting in the formation of either triplet state-oxygen adducts or singlet oxygen via energy transfer. With phenanthrene-9,10-o-quinones, molecular oxygen usually adds on molecular structures forming triplet state-oxygen adducts which then convert to different final products, often complex mixtures. Here, we report that perfluoroalkylated phenanthrene-9,10-o-quinones exclusively undergo light mediated transformation into diphenic anhydride derivatives.

在光照射下，羰基化合物与激发态猝灭剂分子氧相互作用，通过能量转移形成三重态氧加合物或单线态氧。对于菲-9,10-o-醌，分子氧通常加入到分子结构中形成三重态氧加合物，然后转化为不同的最终产物，通常是复杂的混合物。在这里，我们报道了全氟烷基化菲-9,10-o-醌只经过光介导转化为二苯酸酐衍生物。

引用次数: 0

Fluorine-containing isosteres enable a structure-activity relationship study of gingerol derivatives 含氟同分异构体使姜辣素衍生物的构效关系研究成为可能

IF 1.7 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Fluorine Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.jfluchem.2025.110400

Shelby E. Cooper, Diarta Kabashi, Marlin E. Yacoub, Jessica A. Molen, Osman Farhan, Christina Farley, Samantha Yencha, Michelle M. Figueiredo, Nidheesh Phadnis, Wynter Henry, Julian A. Harris, Frank Wilkinson, John A. Milligan

A series of fluorinated and non-fluorinated [6]-gingerol, [6]-paradol, [6]-shogaol and ferulate derivatives were synthesized. Testing these analogs in anti-proliferation assays with MCF-7, A549, HCT-116 and HEK-293 cell lines provided insight into the structural features that contribute to the anti-proliferative activity of naturally occurring ginger constituents. In particular, the use of both vinyl and alkyl trifluoromethyl isosteres allowed us to evaluate the structure-activity impact of the enone motif found in shogaols. Our results indicate that enone-containing derivatives have a higher potency, suggesting the conjugated enone motif characteristic of shogaols may be primarily responsible for the anti-cancer activity of the broader natural product family.

合成了一系列含氟和非含氟的[6]-姜辣素、[6]-双酚醇、[6]-shogaol和阿魏酸衍生物。在MCF-7、A549、HCT-116和HEK-293细胞系的抗增殖试验中测试这些类似物，有助于深入了解天然生姜成分抗增殖活性的结构特征。特别是，乙烯基和烷基三氟甲基异构体的使用使我们能够评估在shogaols中发现的烯酮基序的结构-活性影响。我们的研究结果表明，含有烯酮的衍生物具有更高的效力，这表明shogaols的共轭烯酮基序特征可能是更广泛的天然产物家族抗癌活性的主要原因。

引用次数: 0

2-Trifluoromethoxyacetic acid – Synthesis and characterization 2-三氟甲氧基乙酸。合成与表征

IF 1.7 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Fluorine Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.jfluchem.2025.110396

Thorsten Meier , Sabine Lorenzen , Tanja Knuplez , Tobias Preitschopf , Karsten Koppe , Peter Barthen , Rüdiger Bertermann , Michael Schulte , Nikolai Ignat‘ev , Maik Finze

A straightforward and high-yield synthesis of 2-trifluoromethoxyacetic acid CF₃OCH₂C(O)OH starting from trifluoromethyl triflate CF₃SO₂OCF₃ is described. The trifluoromethoxide anion was generated from trifluoromethyl triflate and a fluoride source followed by a nucleophilic substitution reaction with the {OCF₃}^– ion to yield CF₃OCH₂C(O)OC₂H₅. The ester was converted into M{CF₃OCH₂CO₂} (M = Na, K) and the acid CF₃OCH₂C(O)OH was obtained from the sodium salt and HCl. In addition, the silver(I) salt of the {CF₃OCH₂CO₂}^– anion was synthesized from CF₃OCH₂C(O)OH and silver(I) oxide. The study includes a new synthesis for the starting compound CF₃SO₂OCF₃ and a detailed description for the preparation of [N(CH₃)₄]{OCF₃}. Furthermore, the crystal structures of CF₃OCH₂C(O)OH, CF₃OCH₂C(O)OC₂H₅, M{CF₃OCH₂CO₂} (M = K, Ag), and [N(CH₃)₄]{OCF₃} are reported.

介绍了以三氟甲基三氟酸CF3SO2OCF3为原料合成2-三氟甲氧乙酸CF3OCH2C(O)OH的简单高效方法。由三氟甲基三氟酸酯和氟源生成三氟甲氧基阴离子，然后与{OCF3} -离子发生亲核取代反应，生成CF3OCH2C(O)OC2H5。该酯转化为M{CF3OCH2CO2} (M = Na， K)，由钠盐和HCl得到酸CF3OCH2C(O)OH。此外，以CF3OCH2C(O)OH和氧化银(I)为原料合成了{CF3OCH2CO2} -阴离子的银(I)盐。本研究包括起始化合物CF3SO2OCF3的新合成以及[N(CH3)4]{OCF3}的制备过程的详细描述。此外，还报道了CF3OCH2C(O)OH、CF3OCH2C(O)OC2H5、M{CF3OCH2CO2} （M = K, Ag）和[N(CH3)4]{OCF3}的晶体结构。

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引用次数: 0

Novel synthetic method of 1,1,2,2-tetrafluoro-2-[(1,2,2-trifluoroethenyl)oxy]ethanesulfonyl fluoride 合成1,1,2,2-四氟-2-[（1,2,2-三氟乙烯基）氧]乙磺酰氟的新方法

IF 1.7 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Fluorine Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.jfluchem.2025.110399

Nobuyuki Uematsu , Yasuhiro Nagato , Ken-ichi Yakigaya , Kaishi Hori , Hideki Date , Akitake Nakamura , Kazuki Maeda

A novel synthetic method of 1,1,2,2-tetrafluoro-2-[(1,2,2-trifluoroethenyl)oxy]ethanesulfonyl fluoride, the raw material for perfluorinated polymer electrolyte membranes, was developed from the starting material CF₃CF(COF)O(CF₂)₂SO₂F via the ring-opening reaction of cyclic compound and the cleavage reaction of vinyl sulfonic anhydride using commercially available reagents.

以CF3CF(COF)O(CF2)2SO2F为原料，采用环化合物开环反应和乙烯基磺酸酐裂解反应，研究了全氟聚合物电解质膜原料1,1,2,2-四氟-2-[（1,2,2-三氟乙烯基）氧]乙磺酰氟的合成新方法。

引用次数: 0

Synthesis of poly [2,3,5,6-tetrafluoro-4-(trifluoromethyl) phenylaminophosphazene]/LiNbO3 nanocomposites and characterization of their morphological, mechanical, and piezoelectric behavior for energy harvesting applications 聚[2,3,5,6-四氟-4-（三氟甲基）苯基氨基磷腈]/LiNbO3纳米复合材料的合成及其形态、力学和压电性能表征

IF 1.7 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Fluorine Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.jfluchem.2025.110404

Nand Kumar , Nagmani Manikpuri , Atanu Giri , Om Prakash Gautam

The use of polymer nanocomposites for piezoelectric energy harvesting applications has created exciting opportunities in flexible electronics. In this research, we synthesized poly [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenylaminophosphazene (PTPP)]/LiNbO₃ nanocomposites by incorporating trigonal crystalline lithium niobate nanoparticles (average particle size ∼ 45 nm) into PTPP via solution casting method. Further, we investigated the effects of different concentrations of lithium niobate (LiNbO₃) nanoparticles on the thermal, mechanical, and piezoelectric performance of the PTPP nanocomposites. The synthesized nanocomposites exhibited strong interfacial interactions between the organic and inorganic phases, resulting in a uniform morphology across all compositions, except for the 8 % loading, which showed some agglomeration. Additionally, both PTPP and its nanocomposites demonstrated high thermal stability, with the highest char yield of 64.1 % observed at 8 % LiNbO₃ loading. Mechanical testing revealed a significant improvement in tensile strength (224 %) and a reduction in elongation at break (34.4 %) with 8 % LiNbO₃ loading. These enhancements in thermal and mechanical properties were attributed to the presence of strong C-F bonds and LiNbO₃ content in the nanocomposites. Besides this, dynamic mechanical analysis indicated that 8 % LiNbO₃-loaded PTPP nanocomposite also exhibited the lowest tan δ value of 0.68 and the highest energy storage capacity with minimal loss over a high-temperature range due to the restricted mobility of polymer chain with the addition of nanoparticles. PTPP also exhibited a piezoelectric effect with a coefficient of 26.4 pC/N, which was further enhanced by the incorporation of LiNbO₃, reaching a maximum increase of 6.4 %. These novel nanocomposites show great potential for energy-harvesting applications in electronic devices.

聚合物纳米复合材料用于压电能量收集应用，为柔性电子领域创造了令人兴奋的机会。在本研究中，我们通过溶液铸造法将三角晶体铌酸锂纳米颗粒（平均粒径~ 45 nm）加入到PTPP中，合成了聚[2,3,5,6-四氟-4-（三氟甲基）苯基氨基磷腈（PTPP）]/LiNbO₃纳米复合材料。此外，我们研究了不同浓度的铌酸锂（LiNbO₃）纳米颗粒对PTPP纳米复合材料的热、力学和压电性能的影响。所合成的纳米复合材料在有机相和无机相之间表现出强烈的界面相互作用，除了8%的负载表现出一定的团聚外，所有成分的形貌都是均匀的。此外，PTPP和它的纳米复合材料都表现出很高的热稳定性，在8%的LiNbO₃负载下，观察到最高的炭产率为64.1%。机械测试显示，在8%的LiNbO₃载荷下，拉伸强度（224%）有显著提高，断裂伸长率（34.4%）降低。这些热性能和机械性能的增强是由于纳米复合材料中存在强C-F键和LiNbO₃含量。此外，动态力学分析表明，负载8% LiNbO₃的PTPP纳米复合材料也表现出最低的tan δ值0.68，由于纳米颗粒的加入限制了聚合物链的迁移性，在高温范围内具有最小的损失和最高的储能容量。PTPP还表现出26.4 pC/N的压电效应，LiNbO₃的加入进一步增强了PTPP的压电效应，最大增幅为6.4%。这些新型纳米复合材料在电子器件的能量收集应用方面显示出巨大的潜力。

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引用次数: 0

Exploration towards the bromopentafluorosulfanylation reaction of terminal alkynes 末端炔溴五氟磺化反应的探索

IF 1.7 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Fluorine Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.jfluchem.2024.110386

Marie-Rose Ouellet-Du Berger , Jean-Philippe Bouillon , Jean-François Paquin

In this paper, we report our efforts toward the development of a bromopentafluorosulfanylation reaction of terminal alkynes. The use of tetrabromomethane (CBr₄) as a bromine atom source allowed the formation of the bromopentafluorosulfanylated product. Practically, however, the desired products could not be separated from the minor chloropentafluorosulfanylated products as well as the dibromoalkene side-products generated under those reaction conditions.

本文报道了末端炔的溴五氟磺化反应的研究进展。使用四溴甲烷（CBr4）作为溴原子源，可以形成溴五氟磺化产品。然而，实际上，所需的产物不能与在这些反应条件下产生的少量氯氟磺酰化产物以及二溴烯烃副产物分离。

引用次数: 0

New insights into the use of carbon and boron nitride nanotubes as sensors for ClF3: A density functional theory analysis 碳和氮化硼纳米管用作ClF3传感器的新见解：密度泛函理论分析

IF 1.7 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Fluorine Chemistry

Pub Date : 2025-02-01 DOI: 10.1016/j.jfluchem.2025.110401

Fatemeh Biniaz, Mohammad Reza Zardoost, Mohammad Reza Toosi

The ability of born nitride and carbon nanotubes to adsorb ClF₃ was investigated by the density functional theory method. The electronic properties including HOMO and LUMO energies, density of states, chemical potential, electrophilicity index, softness, hardness, and natural bond orbital analysis were studied. Our findings indicate that among the studied tubes the (6,0) CNT is more suitable for adsorbing ClF₃ molecule. The adsorption of ClF₃ on the nanotubes significantly reduces the energy gap and hardness parameters of the tubes. This factor increases the conductivity of the system. The adsorption energies in the investigated models are negative, which confirm that the adsorption process is thermodynamically favorable and the complexes are stable. Also, among these compounds, (6,0) CNT- ClF₃ has the greatest adsorption energy. QTAIM calculations confirm the observed adsorption energies.

采用密度泛函理论研究了氮化碳和碳纳米管对ClF3的吸附能力。研究了其电子性质，包括HOMO和LUMO能、态密度、化学势、亲电性指数、柔软度、硬度和自然键轨道分析。我们的研究结果表明，在所研究的管中，（6,0）碳纳米管更适合吸附ClF3分子。ClF3在纳米管上的吸附显著降低了纳米管的能隙和硬度参数。这一因素增加了体系的导电性。模型的吸附能均为负，说明吸附过程在热力学上是有利的，配合物是稳定的。此外，在这些化合物中，（6,0）CNT- ClF3具有最大的吸附能。QTAIM计算证实了观察到的吸附能。

引用次数: 0

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