Journal of Fluorine Chemistry最新文献_第7页

Synthesis of hexafluorovaline-containing di- and tripeptides 含六氟戊烷的二肽和三肽的合成

IF 1.7 4区化学

Journal of Fluorine Chemistry Pub Date : 2024-07-19 DOI: 10.1016/j.jfluchem.2024.110315

Maria Cristina Bellucci , Carola Romani , Monica Sani , Alessandro Volonterio

引用次数: 0

Adsorption behavior of HFCO and COF2 gasses on pristine, Al-doped, and N-doped (8, 0) single-wall carbon nanotubes and pristine aluminum nitride nanotube: A first-principles study 原始、掺铝和掺氮（8，0）单壁碳纳米管以及原始氮化铝纳米管对 HFCO 和 COF2 气体的吸附行为：第一原理研究

IF 1.7 4区化学

Journal of Fluorine Chemistry Pub Date : 2024-07-14 DOI: 10.1016/j.jfluchem.2024.110317

Marjan Ghafari , Hossein Mohammadi-Manesh , Forough Kalantari Fotooh

{"title":"Adsorption behavior of HFCO and COF2 gasses on pristine, Al-doped, and N-doped (8, 0) single-wall carbon nanotubes and pristine aluminum nitride nanotube: A first-principles study","authors":"Marjan Ghafari , Hossein Mohammadi-Manesh , Forough Kalantari Fotooh","doi":"10.1016/j.jfluchem.2024.110317","DOIUrl":"10.1016/j.jfluchem.2024.110317","url":null,"abstract":"<div><p>The detection of organic pollutants in the environment is crucial due to their significant impact on human health. Formyl fluoride (HFCO) and carbonyl fluoride (COF<sub>2</sub>) are toxic gasses that contribute to stratospheric ozone depletion. To explore a potential sensor material for these compounds, the adsorption properties of HFCO and COF<sub>2</sub> on pristine (8, 0) single-walled carbon nanotubes (SWCNTs), aluminum-doped SWCNTs (Al-SWCNTs), nitrogen-doped SWCNTs (N-SWCNTs), and aluminum nitride nanotube (AlNNTs) were investigated using density functional theory (DFT) calculations. Obtained structural and electronic results reveal no significant after HFCO and COF<sub>2</sub> adsorption on pristine SWCNT. However, the conductivity and polarizability of Al- SWCNT increases throw HFCO and COF<sub>2</sub> adsorption. It was shown that this adsorption strongly depends on molecular orientation toward SWCNT. Structural and electronic findings show that studied molecules undergoes a physical adsorption to N- SWCNT. However, AlNNT was also found to show significant changes in structural and electronic properties after HFCO and COF<sub>2</sub> adsorption. This adsorption leads to a significant (nearly 45%) reduction in the HOMO-LUMO gap of AlNNTs. Therefore, it is proposed from this study that Al-SWCNTs and AlNNTs are promising candidates for HFCO and COF<sub>2</sub> gas sensors. Moreover, AlNNTs exhibit intrinsic detection capabilities without structural manipulation via doping which makes AlNNTs particularly attractive for sensor applications. Moreover, the capability of AlNNT without manipulating makes this nanotube a good and easy made candidate for these compounds adsorption.</p></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"278 ","pages":"Article 110317"},"PeriodicalIF":1.7,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141637490","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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Acidity of saturated (hetero)cyclic α-fluoro carboxylic acids and lipophilicity of their amide derivatives 饱和（杂）环α-氟羧酸的酸度及其酰胺衍生物的亲油性

IF 1.7 4区化学

Journal of Fluorine Chemistry Pub Date : 2024-07-09 DOI: 10.1016/j.jfluchem.2024.110316

Oleksii Pidvyshennyi , Kostiantyn P. Melnykov , Oleksandr Liashuk , Dmytro Lesyk , Yuliia Holota , Petro Borysko , Oleksandr O. Grygorenko

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Regioselective difunctionalization of alkenes with CF2FG Moieties 烯烃与 CF2FG 分子的区域选择性双官能化

IF 1.7 4区化学

Journal of Fluorine Chemistry Pub Date : 2024-07-01 DOI: 10.1016/j.jfluchem.2024.110296

Thomas Castanheiro, Tatiana Besset

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Alkali-fluoride-salt-accelerated oxidation behavior of graphite under air atmosphere 石墨在空气环境下的碱-氟化物-盐加速氧化行为

IF 1.7 4区化学

Journal of Fluorine Chemistry Pub Date : 2024-07-01 DOI: 10.1016/j.jfluchem.2024.110310

Meicheng Xu , Xiangmin Xie , Xian Tang , Cheng Yang , Zhean Su

{"title":"Alkali-fluoride-salt-accelerated oxidation behavior of graphite under air atmosphere","authors":"Meicheng Xu , Xiangmin Xie , Xian Tang , Cheng Yang , Zhean Su","doi":"10.1016/j.jfluchem.2024.110310","DOIUrl":"https://doi.org/10.1016/j.jfluchem.2024.110310","url":null,"abstract":"<div><p>Air ingress accident scenarios may result in the oxidation of graphite matrix materials and cause serious safety problems in molten salt reactor. However, the oxidation behavior of the molten-salt-infiltrated graphite remains elusive. In this study, the effect of alkali fluoride salts (LiF, NaF, KF and ternary salt FLiNaK) on the oxidation behavior of graphite powder under air atmosphere was investigated. Thermogravimetric analysis and oxidation tests manifest that the initial oxidation temperature of the graphite is reduced from 720 °C to 510–610 °C, because of the presence of the alkali fluoride salts. The catalytic oxidation effect follows the order of KF > NaF > LiF. Careful characterizations reveal that the pristine graphite is mainly oxidized at the graphite edges, while salt-infiltrated graphite is mainly damaged at the graphitic basal planes. Density functional theory calculations suggest that the doping of alkali metal atoms does not change the physical adsorption feature of the oxygen molecule on the graphite plane surface, but increases its adsorption energy to facilitate the graphite oxidation reactions.</p></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"277 ","pages":"Article 110310"},"PeriodicalIF":1.7,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141543103","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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Synthesis of proton-conductive Perfluoro(Benzylphosphonic Acid)s via polymer side chain phosphorylation 通过聚合物侧链磷酸化合成质子导电全氟(苄基膦酸)

IF 1.7 4区化学

Journal of Fluorine Chemistry Pub Date : 2024-07-01 DOI: 10.1016/j.jfluchem.2024.110312

Elizabeth Salako, Matthew Thompson, Rong Jiang, Yong Gao

{"title":"Synthesis of proton-conductive Perfluoro(Benzylphosphonic Acid)s via polymer side chain phosphorylation","authors":"Elizabeth Salako, Matthew Thompson, Rong Jiang, Yong Gao","doi":"10.1016/j.jfluchem.2024.110312","DOIUrl":"https://doi.org/10.1016/j.jfluchem.2024.110312","url":null,"abstract":"<div><p>Nafion™ utilizes -SO<sub>3</sub>H groups for proton conduction. Using an alternative proton-exchange functionality like -PO<sub>3</sub>H<sub>2</sub>, -COOH, etc., to replace -SO<sub>3</sub>H in ion conductive fluoropolymers has attracted significant attention. For example, composite membranes comprising Nafion™ and perfluoro(carboxylic acid) bearing a -COOH group on its side chains have been used in color-alkali cells to reduce unwanted electrolyte crossovers. In the present paper, we reported a new synthetic strategy for constructing novel -PO<sub>3</sub>H<sub>2</sub>-bearing fluoropolymers (FBP). Our method employs a ZnI<sub>2</sub>-promoted phosphorylation reaction of triethyl phosphite that converts benzyl alcohol on a side chain of a fluoropolymer into a benzylphosphodiester group, followed by trimethylsilyl chloride (TMSCl) hydrolysis to yield FBP. This strategy has enabled us to graft a fluoropolymer side chain directly with phosphonic acid. Although the in-plane proton conductivities of FBP fluoropolymers are lower than those of Nafion™ 115, most FBPs, especially Homo-FBP that has no fluoroalkyl ether group on its side chains, are significantly more stable against hydroxyl radical degradations in Fenton tests. This paper presents a new method for the synthesis of -PO<sub>3</sub>H<sub>2</sub>-containing fluoropolymers and our work also confirms a novel strategy for enhancing the long-term stability of a proton-conductive fluoropolymer in electrical devices—eliminating or reducing fluoroalkyl ether groups on the side chains of the polymer.</p></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"277 ","pages":"Article 110312"},"PeriodicalIF":1.7,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141582743","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

Transformation of fluorinated 1,2-phenylenediamines in polyphosphoric acid medium with or without the benzimidazole 2-carboxylic acid: synthesis of fluorinated 2,2′-bibenzimidazoles and phenazine-2,3-diamines 氟化 1,2-苯二胺在含有或不含苯并咪唑 2-羧酸的多磷酸介质中的转化：氟化 2,2′-联苯并咪唑和吩嗪-2,3-二胺的合成

IF 1.7 4区化学

Journal of Fluorine Chemistry Pub Date : 2024-07-01 DOI: 10.1016/j.jfluchem.2024.110313

Jiayao Li , Vyacheslav I. Krasnov , Elena V. Karpova , Rodion V. Andreev , Inna K. Shundrina , Irina Yu. Bagryanskaya , Galina A. Selivanova

{"title":"Transformation of fluorinated 1,2-phenylenediamines in polyphosphoric acid medium with or without the benzimidazole 2-carboxylic acid: synthesis of fluorinated 2,2′-bibenzimidazoles and phenazine-2,3-diamines","authors":"Jiayao Li , Vyacheslav I. Krasnov , Elena V. Karpova , Rodion V. Andreev , Inna K. Shundrina , Irina Yu. Bagryanskaya , Galina A. Selivanova","doi":"10.1016/j.jfluchem.2024.110313","DOIUrl":"https://doi.org/10.1016/j.jfluchem.2024.110313","url":null,"abstract":"<div><p>A series of asymmetrically fluorinated 2,2′-bibenzimidazoles were obtained by reaction of benzimidazole-2-carboxylic acid with fluorinated 1,2-phenylenediamines in polyphosphoric acid at elevated temperature. The tautomers of fluorinated 2,2′-bibenzimidazoles with a predominance of isomers containing F atoms in distant position relative to the NH group of the benzimidazole fragment are detected in DMSO‑d6 using NMR spectroscopy. The ratio of tautomers depends on the number and arrangement of F atoms in the initial fluorinated 1,2-phenylenediamines. Under similar conditions fluorinated 1,2-phenylenediamines in the presence of benzimidazole-2-carboxylic acid, but without its participation as well as without it, give fluorinated phenazine-2,3-diamines. The direction of transformation of fluorinated 1,2-phenylenediamines depends on the number and position of F atoms. Under similar conditions phenazine-2,3-diamine is not formed from non-fluorinated 1,2-phenylenediamine, but it is obtained with the presence of fluorinated 1,2-phenylenediamines. When fluorinated 1,2-phenylenediamines contain F atoms simultaneously at the positions 4 and 5, the hydrodefluorination of initial fluorinated 1,2-phenylenediamines occurs, resulting in less fluorinated 2,2′-bibenzimidazoles and phenazine-2,3-diamines. Hydrodefluorination of fluorinated 1,2-phenylenediamines in a polyphosphoric acid at elevated temperatures is the first example of the hydrodefluorination of fluorinated aromatic compounds containing strong donor substituents, such as amino groups. Polyphosphoric acid is shown to be a suitable medium for redox processes.</p></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"277 ","pages":"Article 110313"},"PeriodicalIF":1.7,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141582662","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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Study on the oxidative decomposition mechanism of R1234ye(E): A DFT study R1234ye(E) 的氧化分解机理研究：DFT 研究

IF 1.9 4区化学

Journal of Fluorine Chemistry Pub Date : 2024-06-08 DOI: 10.1016/j.jfluchem.2024.110309

Biao Feng , Bingrui Wang , Jiachang Wang , Wuwen Chen , Linrui Jian , Zhao Zhang , Dan Wang , Guanjia Zhao , Suxia Ma

{"title":"Study on the oxidative decomposition mechanism of R1234ye(E): A DFT study","authors":"Biao Feng , Bingrui Wang , Jiachang Wang , Wuwen Chen , Linrui Jian , Zhao Zhang , Dan Wang , Guanjia Zhao , Suxia Ma","doi":"10.1016/j.jfluchem.2024.110309","DOIUrl":"https://doi.org/10.1016/j.jfluchem.2024.110309","url":null,"abstract":"<div><p>R1234ye(E) is an environmentally friendly working fluid that can be applied in refrigeration, heat pumps, and organic Rankine cycle systems, but it has issues with oxidative decomposition and flammability. Therefore, based on density functional theory, the oxidative decomposition mechanism of R1234ye(E) has been studied. The results indicate that the oxidative decomposition of R1234ye(E) is a typical chain reaction. The first stage is a chain-initiation reaction, where R1234ye(E) generates a large number of free radicals through initial self thermal decomposition reactions and collision reactions with oxygen. The most likely to occur is path 1–2, which is a homolytic reaction with an energy barrier of only 347.91 kJ/mol. The second stage is the chain-propagation reaction, including the reactions between R1234ye(E) and different free radical and subsequent reactions. The most likely to occur is path 5–1, which is a hydrogen abstraction reaction with an energy barrier of only 21.83 kJ/mol. The last stage is the chain-termination reaction, where the intermediates or products of the above reactions continue to react with the active free radicals until they are consumed. When all the reactants and free radicals are consumed and stable products are generated, the oxidative decomposition reaction ends. The research results provide a reference for the safe application of R1234ye(E) and other HFOs working fluids.</p></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"277 ","pages":"Article 110309"},"PeriodicalIF":1.9,"publicationDate":"2024-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141322382","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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Synthesis and physicochemical evaluation of tetrafluorinated GABA analogue 四氟 GABA 类似物的合成与理化评价

IF 1.9 4区化学

Journal of Fluorine Chemistry Pub Date : 2024-06-07 DOI: 10.1016/j.jfluchem.2024.110307

Danylo Marych , Vitaliy Bilenko , Yaryna V. Ilchuk , Serhii Kinakh , Vadym Soloviov , Andriy Yatsymyrskiy , Oleksandr Liashuk , Svitlana Shishkina , Igor V. Komarov , Oleksandr O. Grygorenko

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Base-mediated formal [4+1] annulation of ortho-hydroxyphenyl substituted para-quinone methides and CF3-imidoyl sulfoxonium ylides to access trifluoroacetimidoyl-substituted 2,3-dihydrobenzofurans 碱介导的正羟基苯基取代对苯醌甲酯与 CF3-亚氨酰基磺酰的正规 [4+1] 环化反应，以获得三氟乙酰亚氨酰基取代的 2,3-二氢苯并呋喃

IF 1.9 4区化学

Journal of Fluorine Chemistry Pub Date : 2024-06-06 DOI: 10.1016/j.jfluchem.2024.110308

Chen Li, Mingshuo Zhou, Zhengkai Chen

引用次数: 0