Journal of Chemical Sciences最新文献_第5页

Coumarin-3-carboxylic acid: C3/C4-functionalizations and cyclization reactions 香豆素-3-羧酸：C3/C4 功能化和环化反应

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-28 DOI: 10.1007/s12039-024-02267-5

Fatemeh Doraghi, Mehdi Ghanbarlou, Amir Mohammad Mahdavian, Bahareh Bari, Bagher Larijani, Mohammad Mahdavi

引用次数: 0

Chromite ore: X-ray fluorescence spectral analysis of Kβ and L-lines by WD-XRF 铬铁矿：利用 WD-XRF 对 Kβ 和 L 线进行 X 射线荧光光谱分析

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-28 DOI: 10.1007/s12039-024-02280-8

Ashok Kumar Maurya, Ashish Kumar Pandey, Piyali Deb Barman

{"title":"Chromite ore: X-ray fluorescence spectral analysis of Kβ and L-lines by WD-XRF","authors":"Ashok Kumar Maurya, Ashish Kumar Pandey, Piyali Deb Barman","doi":"10.1007/s12039-024-02280-8","DOIUrl":"10.1007/s12039-024-02280-8","url":null,"abstract":"<div><p>This work delves into the utility of chromium’s X-ray fluorescence (XRF) lines for the analysis of chromite ores, employing a wavelength-dispersive XRF spectrometer. The CrL<i>α</i><sub>1,2</sub> and CrL<i>β</i><sub>1</sub> fluorescence lines, despite not involving electronic transitions from valence to K-core shell, offer substantial insights into the valence state of chromium. This study examines these relatively unexplored but potentially valuable lines and compares them with the CrK<i>β</i> series fluorescence lines. Intriguingly, our investigation reveals striking differences in the L-line fluorescence spectra between metallic chromium (Cr(0)), chromite ores (Fe, Mg)Cr<sub>2</sub>O<sub>4</sub>, and K<sub>2</sub>Cr<sub>2</sub>O<sub>7</sub>. Chemical shifts and peak shapes emerge as key discriminators, surpassing the sensitivity of the CrK<i>β</i><sub>1,3</sub> lines. Notably, the chemical shifts of L-lines are amplified, showcasing a clear trend: Cr(III) exhibits a larger shift than Cr(VI), mirroring the pattern observed in the K<i>β</i>-lines. The fluorescence peak shapes of L<i>α</i><sub>1,2</sub> and L<i>β</i><sub>1</sub> for metallic chromium and chromite ores (both have unpaired 3d-electrons) are similar, whereas those of K<sub>2</sub>Cr<sub>2</sub>O<sub>7</sub> differ considerably in peak shape, indicating that unpaired 3d-electrons influence these peaks. A linear relationship was found between the area under the curve ratio for L<i>α</i><sub>1,2</sub> and L<i>β</i><sub>1</sub> and the valence state of chromium.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s12039-024-02280-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141167572","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of Au–Pd@CeO2 nanocomposite as a potential catalyst for the Buchwald–Hartwig cross-coupling and amination of benzyl alcohol reactions 合成 Au-Pd@CeO_2 纳米复合材料，作为 Buchwald-Hartwig 交叉偶联和苯甲醇胺化反应的潜在催化剂

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-24 DOI: 10.1007/s12039-024-02271-9

Padmakar A Kulkarni, Sandeep S Kahandal, Ashok G Awale, Jagdish C Bhangoji, Suresh S Shendage

{"title":"Synthesis of Au–Pd@CeO2 nanocomposite as a potential catalyst for the Buchwald–Hartwig cross-coupling and amination of benzyl alcohol reactions","authors":"Padmakar A Kulkarni, Sandeep S Kahandal, Ashok G Awale, Jagdish C Bhangoji, Suresh S Shendage","doi":"10.1007/s12039-024-02271-9","DOIUrl":"10.1007/s12039-024-02271-9","url":null,"abstract":"<div><p>Herein, we report the novel protocol for synthesizing bimetallic gold and palladium nanoparticles decorated on rigid and stable cerium oxide support using aloe vera extract. The Au–Pd@CeO<sub>2</sub> catalyst was found to be effective for the Buchwald–Hartwig C–N cross-coupling reaction and amination of benzyl alcohol due to the synergistic influence generated by Au and Pd metals. The prepared catalyst was characterized by using XRD, TEM, SEM, and EDS. The catalyst can be efficiently used for a diverse range of substrates in the Buchwald–Hartwig C–N cross-coupling and amination of benzyl alcohol reactions compared to previously described protocols. The catalyst retains its catalytic activity even after seven cycles.</p><h3>Graphical abstract</h3><p>The synthesis of bimetallic gold and palladium nanoparticles decorated on cerium oxide support using aloe vera extract. The Au-Pd@CeO<sub>2</sub> catalyst was found to be effective for Buchwald–Hartwig C-N cross-coupling and amination of benzyl alcohol reactions due to the synergistic effect generated by Au and Pd metals.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141102351","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

Potassium tert-butoxide promoted a direct one-pot synthesis of nitriles from aldehydes at room temperature 叔丁醇钾促进了室温下由醛类直接一步合成腈类的过程

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-23 DOI: 10.1007/s12039-024-02282-6

Saurav Kumar, Ritika Kubba, Nityananda Agasti, Anitha Selvaraj, Anil Kumar

{"title":"Potassium tert-butoxide promoted a direct one-pot synthesis of nitriles from aldehydes at room temperature","authors":"Saurav Kumar, Ritika Kubba, Nityananda Agasti, Anitha Selvaraj, Anil Kumar","doi":"10.1007/s12039-024-02282-6","DOIUrl":"10.1007/s12039-024-02282-6","url":null,"abstract":"<div><p>Potassium <i>tert</i>-butoxide mediated a direct one-pot synthesis of diversely substituted nitriles from aldehydes <i>via</i> the sequential addition of hydroxylamine and benzoyl chloride is reported. A wide range of aromatic, heteroaromatic, and vinyl aldehydes were converted into corresponding nitriles in good to excellent yields. Room temperature reactions, transition metal-free conditions, wide functional group tolerance, simple operation, and short reaction time are the salient features of the developed methodology.</p><h3>Graphical abstract</h3><p>An efficient base-mediated a direct synthesis of aromatic and heteroaromatic nitriles from corresponding aldehydes was reported. As the starting ingredients for the synthesis, aldehyde, and hydroxylamine were combined with benzoyl chloride in a series of reactions. Notably, this process may be carried out at room temperature without the need for transition metal catalysts, making it a practical and effective process. A wide variety of aromatic and heteroaromatic aldehydes gave the products in good to excellent yields. Broad substrate scope, easy operation, quick reactions, tolerance of different functional groups, and room temperature reactions are the important features of the developed methodology.</p>\u0000<div><figure><div><div><picture><img></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141107015","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

Selection of solid-state electrolytes for lithium-ion batteries using clustering technique 利用聚类技术为锂离子电池选择固态电解质

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-20 DOI: 10.1007/s12039-024-02263-9

N Nagappan, Ganapathi Rao Kandregula, Kothandaraman Ramanujam

{"title":"Selection of solid-state electrolytes for lithium-ion batteries using clustering technique","authors":"N Nagappan, Ganapathi Rao Kandregula, Kothandaraman Ramanujam","doi":"10.1007/s12039-024-02263-9","DOIUrl":"10.1007/s12039-024-02263-9","url":null,"abstract":"<div><p>In the context of solid-state electrolytes for batteries, ambient temperature ionic conductivity stands as a pivotal attribute. This investigation presents a compilation of potential candidates for solid-state electrolytes in lithium-ion batteries, employing clustering—an unsupervised machine-learning technique. To achieve this, a fusion of data from two distinct datasets was undertaken: a smaller dataset consisting of 51 compounds endowed with experimental lithium-ion conductivity data and a substantially larger dataset of 15,530 compounds devoid of such information. The compounds in our dataset were divided into various groups based on several characteristics that influence the conductivity of lithium-ion batteries. Then, the location of the compounds known to have high lithium-ion conductivity (>10<sup>−4</sup> S cm<sup>−1</sup>) at room temperature was observed. The 427 compounds (i.e., unique material project IDs) found in the same cluster as most of these high-conducting compounds are then further examined. This paper concludes by offering a catalog of solid-state compounds that can be utilized to choose compounds for solid-state electrolytes in batteries.</p><h3>Graphical Abstract</h3><p><b>Synopsis:</b> The above plot shows the 15530 lithium-based compounds clustered into 7 clusters based on several factors that were identified to affect lithium-ion conductivity. We observe the location of the already known good lithium-ion conductors (represented by the golden stars) to identify other similar compounds.</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141119516","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

Efficient one-pot process for synthesis of antiviral drug amantadine hydrochloride 抗病毒药物盐酸金刚烷胺的高效一步法合成工艺

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-15 DOI: 10.1007/s12039-024-02275-5

Vilas Sudrik, Dnyaneshwar Karpe, Manohar Suryawanshi, Dattatraya Ukale, Arjun Bodkhe, Shamrao Lawande

引用次数: 0

A novel water-soluble quinoxalino[2,3-a] phenazine-based organic NIR photothermal agent for cancer phototherapy application 一种新型水溶性喹喔啉并[2,3-a]吩嗪基有机近红外光热剂在癌症光疗中的应用

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-09 DOI: 10.1007/s12039-024-02262-w

Siqi Liu, Xu Zhao, Hongying Ding, Liuyi Yang, Meng Zhao, Gaolei Xi, Tao Jia

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Synthesis and characterization of new intrinsic self-healing hydroxyl-terminated polybutadiene (HTPB) functionalized with 2-ureido-4-pyrimidinone 用 2-ureido-4-primyidinone 功能化的新型本征自愈合羟基封端聚丁二烯 (HTPB) 的合成与表征

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-07 DOI: 10.1007/s12039-024-02268-4

Mohsen Kazazi, Mehran Hayaty, Ali Mousaviazar

{"title":"Synthesis and characterization of new intrinsic self-healing hydroxyl-terminated polybutadiene (HTPB) functionalized with 2-ureido-4-pyrimidinone","authors":"Mohsen Kazazi, Mehran Hayaty, Ali Mousaviazar","doi":"10.1007/s12039-024-02268-4","DOIUrl":"10.1007/s12039-024-02268-4","url":null,"abstract":"<div><p>The unique properties of hydroxyl-terminated polybutadiene (HTPB) make it suitable for use in various fields. Because it is impossible to use external factors to repair the damage caused by HTPB polymer in all places, it is very useful to create intrinsic self-healing properties. In this study, HTPB polymer became intrinsically self-healing during three stages of hydrobromination, amination, and the addition of 2-ureido-4-pyrimidinone groups. ATR and NMR analysis confirmed the formation of intermediates and the final self-healing compound. Also, DSC analysis showed that the glass transition temperature of the resin, which is its most important feature, has not changed. After self-healing HTPB was synthesized, this resin was mixed with isophorone diisocyanate and coated on a glass slide. The cured polyurethane coating was scratched, and an optical microscope monitored the healing process for 24 h. The corrosion test of metal plates confirmed the creation of self-healing properties in the resin. The places of scratches created on the control sample were rusted in the sodium chloride solution, while the plates with modified resin coating did not show this issue.</p><h3>Graphical Abstract</h3><p>HTPB polymer becomes intrinsically self-healing during three stages of hydrobromination, amination, and the addition of 2-ureido-4-pyrimidinone groups. These groups have a great tendency to form hydrogen bonds and give intrinsic self-healing properties to the resin. Self-healing HTPB can repair damage without the need for an external agent.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140885698","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

Molecular docking of biologically active vanadium(III) hydroxamates: Synthesis, structural aspects, electrochemical and thermal behavior 具有生物活性的钒（III）羟基酰胺的分子对接：合成、结构、电化学和热行为

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-05 DOI: 10.1007/s12039-024-02274-6

Sonika Sharma, Shubham Sharma, Maridula Thakur, Meena Kumari

{"title":"Molecular docking of biologically active vanadium(III) hydroxamates: Synthesis, structural aspects, electrochemical and thermal behavior","authors":"Sonika Sharma, Shubham Sharma, Maridula Thakur, Meena Kumari","doi":"10.1007/s12039-024-02274-6","DOIUrl":"10.1007/s12039-024-02274-6","url":null,"abstract":"<div><p>Microbial resistance is a growing threat to all of us worldwide. The need for rapid pharmaceutical solutions is a challenge for chemists. Computer-aided tools and molecular docking provide a speedy root for designing and investigating new metal-based drugs. Given this, the tris(hydroxamato)vanadium(III) complexes of composition [V(HL<sup>1–2</sup>)<sub>3</sub>] (I, II) (HL<sup>1</sup> <span>(=)</span> 4-NO<sub>2</sub>C<sub>6</sub>H<sub>4</sub>CONHO<sup>−</sup>; HL<sup>2</sup> <span>(=)</span> 2-Cl-4-NO<sub>2</sub>C<sub>6</sub>H<sub>3</sub>-CONHO<sup>−</sup>) have been synthesized by the reactions of VCl<sub>3</sub> with three equivalents of different potassium hydroxamate ligands in dry methanol. Elemental analyses, molar conductivity, molecular weight determination, magnetic moment measurements and IR, UV-Vis spectral studies, and mass spectrometry have characterized complexes. The magnetic moment and electronic spectra are consistent with the +3 oxidation state of vanadium. Based on physicochemical and spectral techniques, a distorted octahedral geometry around vanadium has been proposed for complexes. The electrochemical behavior of complexes studied by cyclic voltammetry has displayed a quasi-reversible V<sup>IV</sup>/V<sup>III</sup> redox couple. Molecular docking studies were conducted against the Klebsiella pneumoniae modA protein; complexes showed higher binding free energies than free ligands, displaying efficient binding at the protein groove. Therefore, the MIC method has evaluated free ligands and complexes for <i>in vitro</i> antimicrobial activity against bacteria and fungi.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140885788","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

Hydrazone analogs as DNA gyrase inhibitors and antioxidant agents: Structure-activity relationship and pharmacophore modeling 作为 DNA 回旋酶抑制剂和抗氧化剂的腙类似物：结构-活性关系和药效学建模

IF 1.7 4区化学

Journal of Chemical Sciences Pub Date : 2024-05-03 DOI: 10.1007/s12039-024-02264-8

Ouafa Dammene Debbih, Wissam Mazouz, Ouided Benslama, Bachir Zouchoune, Ilhem Selatnia, Rafika Bouchene, Assia Sid, Sofiane Bouacida, Paul Mosset

{"title":"Hydrazone analogs as DNA gyrase inhibitors and antioxidant agents: Structure-activity relationship and pharmacophore modeling","authors":"Ouafa Dammene Debbih, Wissam Mazouz, Ouided Benslama, Bachir Zouchoune, Ilhem Selatnia, Rafika Bouchene, Assia Sid, Sofiane Bouacida, Paul Mosset","doi":"10.1007/s12039-024-02264-8","DOIUrl":"10.1007/s12039-024-02264-8","url":null,"abstract":"<div><p>In this paper, we report the synthesis and the structure–activity relationship study of three hydrazone analogs; the <i>Schiff</i> base hydrazone SBH and 2, 4-dinitrophenylhydrazones H1 & H2 derived from (<i>E</i>)-chalcones, to identify the active fragment of each structure. This identification has been carried out following <i>in vitro</i> biological evaluation, which revealed that the analogs H1 and H2 showed significant antibacterial activity due to their (<i>E</i>)-chalcone fragments characterized by proton NMR data and demonstrated by the docked view with emphasis on the involvement of these moieties in the interaction with the DNA gyrase, and thus contributes to the pharmacophore modeling. At the same time, SBH exhibited the highest free radical DPPH scavenging power associated with hydrogen bonding and conjugated push−pull chromophores, which were elucidated by reported vibrational assignments and absorption spectra. The DFT optimizations gave rise to non-planar and distorted structures around the hydrazone group with comparable geometrical parameters. The chemical descriptors predict comparable biological activities, while the BDE necessary for the H-abstraction indicated the best antioxidant activity for the <i>Schiff</i> base hydrazone SBH compound.</p><h3>Graphical abstract</h3><p>2, 4-Dinitrophenylhydrazone analogs with (<i>E</i>)-chalcone and/or push-pull moieties were synthesized and characterized. The <i>in-vitro</i> and <i>in-silico</i> studies were carried out both to find the structure-activity relationship and to model the pharmacophore.</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140885988","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