Research on Chemical Intermediates最新文献_第7页

Ni (II) supported ordered mesoporous cobalt ferrite as a novel, efficient, and reusable heterogeneous catalyst for the synthesis of 5-substituted 1H-tetrazoles in green media 以 Ni (II) 为支撑的有序介孔钴铁氧体作为一种新型、高效、可重复使用的异相催化剂，用于在绿色介质中合成 5-取代的 1H- 四氮唑

IF 3.3 3区化学

Research on Chemical Intermediates Pub Date : 2024-07-05 DOI: 10.1007/s11164-024-05343-0

Jafar Hasani, Mohammad Ghadermazi, Somayeh Molaei

{"title":"Ni (II) supported ordered mesoporous cobalt ferrite as a novel, efficient, and reusable heterogeneous catalyst for the synthesis of 5-substituted 1H-tetrazoles in green media","authors":"Jafar Hasani, Mohammad Ghadermazi, Somayeh Molaei","doi":"10.1007/s11164-024-05343-0","DOIUrl":"https://doi.org/10.1007/s11164-024-05343-0","url":null,"abstract":"A new composite was synthesized by modifying CoFe2O4/MCM-41 particles with N-phenyl anthranilic acid (PA) followed by treatment with Ni (II) particles. The prepared material was denoted as CoFe2O4/MCM-41/PA/Ni. This composite has fantastic properties like high stability, excellent magnetic performance, and remarkable catalytic activity. The catalyst was characterized by different analyses This MCM-41 silica is like a protective layer around the magnetite particles. This coating process gives the particles some interesting properties. This composite consisted of a mesoporous structure with a surface area of 342.9 m2/g, mean pore size of 5.57 nm, and pore volume of 0.4772 cm3 /g. This unique combination of CoFe2O4 nanoparticles with MCM-41 and PA supports, decorated with Ni creates some outstanding reaction that leads to exceptional performance in synthesizing 5-substituted 1H tetrazoles. This catalyst was recovered and reused several times without significantly decreasing efficiency and stability.","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141570159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Enhancing multifarious properties of polyaniline nanocomposites through metal oxide incorporation 通过加入金属氧化物增强聚苯胺纳米复合材料的多种性能

IF 3.3 3区化学

Research on Chemical Intermediates Pub Date : 2024-07-03 DOI: 10.1007/s11164-024-05339-w

A. F. A. Rahman, Agus Arsad, Nur Qistina Aneesa Mohd Rastam, Muhammad Abbas Ahmad Zaini, Noreman Ismail

{"title":"Enhancing multifarious properties of polyaniline nanocomposites through metal oxide incorporation","authors":"A. F. A. Rahman, Agus Arsad, Nur Qistina Aneesa Mohd Rastam, Muhammad Abbas Ahmad Zaini, Noreman Ismail","doi":"10.1007/s11164-024-05339-w","DOIUrl":"https://doi.org/10.1007/s11164-024-05339-w","url":null,"abstract":"Polyaniline (PANI) incorporating titanium dioxide (TiO2), silicon dioxide (SiO2) and zinc oxide (ZnO) were successfully synthesized via an ultrasonic-assisted in-situ chemical oxidative polymerization technique. This method significantly enhances the dispersion and interaction of metal oxides (MOs) within the PANI matrix. Detail analysis of the structural, morphological, thermal, and electrical properties of nanocomposites revealed substantial enhancements. XRD and FTIR results confirmed the successful incorporation of MOs into the PANI matrix, evidenced by the reduction in peak intensities. Morphological studies via FESEM highlighted the impact of MOs on the PANI microstructure, particularly the notable agglomeration of TiO2. DLS results demonstrated variations in particle size distributions, with SiO2 and ZnO contributing to reduced particle sizes, while TiO2 increased the average particle size due to aggregation. Thermal analysis via TGA and DSC revealed enhanced thermal stability of the nanocomposites compared to pure PANI, with SiO2/PANI exhibiting the highest stability. Electrical conductivity measurement demonstrated that the SiO2/PANI nanocomposite exhibited the highest performance, with a conductivity of 0.43 S/cm, attributed to the effective interaction between SiO2 and PANI which facilitates electron transfer. Electrochemical studies, including Cyclic Voltammetry (CV) and Electrochemical Impedance Spectroscopy (EIS), further confirmed the superior electrochemical performance of the SiO2/PANI nanocomposite, showing the highest current response and the lowest charge transfer resistance. These findings highlight the novel synthesis method and the enhanced properties of MO/PANI nanocomposites, presenting significant advancements for advanced technological applications.","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141547389","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Antibacterial efficacy of pyranopyrimidinone derivatives synthesized using a facile one-pot reaction 利用简单的一锅反应合成的吡喃嘧啶酮衍生物的抗菌功效

IF 3.3 3区化学

Research on Chemical Intermediates Pub Date : 2024-07-03 DOI: 10.1007/s11164-024-05337-y

Nasrin Saberi Harooni, Fatemeh Dehghani Tafti, Nazanin Moghaddam, Hossein Naeimi, Parisa Azerang, Azar Tahghighi

{"title":"Antibacterial efficacy of pyranopyrimidinone derivatives synthesized using a facile one-pot reaction","authors":"Nasrin Saberi Harooni, Fatemeh Dehghani Tafti, Nazanin Moghaddam, Hossein Naeimi, Parisa Azerang, Azar Tahghighi","doi":"10.1007/s11164-024-05337-y","DOIUrl":"https://doi.org/10.1007/s11164-024-05337-y","url":null,"abstract":"Discovering new and effective medications against resistant bacteria is an urgent need to save modern medicine, as well as prevent and treat life-threatening diseases. This study aimed to synthesize a series of pyrano[2,3-d]pyrimidinone derivatives using a Tandem Knoevenagel-Michael cyclocondensation reaction. All the synthetic compounds were screened for antibacterial activity against various bacterial strains and isolates. Compound 7‐amino‐6‐cyano‐5-(5-nitrofuran-2-yl)‐pyrano[2,3-d]pyrimidin‐(1H,3H)-2,4‐diones (4s) showed superb antibacterial activities against Staphylococcus aureus, Bacillus subtilis, and Escherichia coli with a minimum inhibitory concentration (MIC) ranging from 3.91 to 7.81 μg/mL. This compound also exhibited more potent antibacterial activity than levofloxacin against methicillin-resistant S. aureus (MRSA) with a MIC value of 3.91 μg/mL and demonstrated relatively no cytotoxicity at the mentioned MIC concentration. Field-emission scanning electron microscopy (FE-SEM) confirmed the complete damage of S. aureus and E. coli following exposure to compound 4s. The compound 4s has the potential to be used as an alternative antibacterial drug after supplementary studies.","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141547502","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Photocatalytic production of H2O2 and its in-situ environmental applications 光催化产生 H2O2 及其现场环境应用

IF 3.3 3区化学

Research on Chemical Intermediates Pub Date : 2024-07-02 DOI: 10.1007/s11164-024-05301-w

Song Huang, Xingzi Yang, Liang Zhou, Juying Lei, Lingzhi Wang, Yongdi Liu, Jinlong Zhang

{"title":"Photocatalytic production of H2O2 and its in-situ environmental applications","authors":"Song Huang, Xingzi Yang, Liang Zhou, Juying Lei, Lingzhi Wang, Yongdi Liu, Jinlong Zhang","doi":"10.1007/s11164-024-05301-w","DOIUrl":"https://doi.org/10.1007/s11164-024-05301-w","url":null,"abstract":"Hydrogen peroxide (H2O2) is a mild, environmentally friendly, and versatile oxidizer. The current main production process, the anthraquinone method, has high energy consumption and pollution. However, the photocatalytic production of H2O2 is considered to be a green and sustainable process. In this paper, the research progress of photocatalytic production of H2O2 was reviewed. Firstly, the basic principle of photocatalytic production of H2O2 and the three production pathways, namely, oxygen reduction, water oxidation, and dual-channel were introduced. Then, advanced photocatalysts for H2O2 production were introduced with emphasis. From the reactants and products, several new reaction systems and improvement strategies were introduced, including the construction of a spontaneous system without a sacrifice agent, a gas–liquid–solid three-phase system, and inhibition of H2O2 decomposition. The in-situ applications of photocatalytic H2O2 production in the environmental field, including in-situ disinfection and in-situ degradation of pollutants are discussed. Finally, the research progress and future research directions in this field are summarized and prospected.","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504290","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Fe3O4@SiO2-APA-Amide/Imid-CuCl2 nanocomposite as an efficient and reusable nanocatalyst for ecofriendly synthesis of 1,2,3-triazole derivatives Fe3O4@SiO2-APA-Amide/Imid-CuCl2纳米复合材料作为高效、可重复使用的纳米催化剂，用于1,2,3-三唑衍生物的生态友好合成

IF 3.3 3区化学

Research on Chemical Intermediates Pub Date : 2024-07-02 DOI: 10.1007/s11164-024-05332-3

Liang Zhang, Zheng Zhu, Hong wei Wu, Jian jie Yang

{"title":"Fe3O4@SiO2-APA-Amide/Imid-CuCl2 nanocomposite as an efficient and reusable nanocatalyst for ecofriendly synthesis of 1,2,3-triazole derivatives","authors":"Liang Zhang, Zheng Zhu, Hong wei Wu, Jian jie Yang","doi":"10.1007/s11164-024-05332-3","DOIUrl":"https://doi.org/10.1007/s11164-024-05332-3","url":null,"abstract":"In this methodology, a nanomagnetic copper catalyst prepared via the immobilization of CuCl2 on the surface of Fe3O4@SiO2-APA-Amide/Imid ligand and its structure identified by several spectroscopic techniques including XRD, FT-IR, VSM, SEM, TEM, ICP-OES, TGA, EDX and elemental mapping analysis. This Fe3O4@SiO2-APA-Amide/Imid-CuCl2 nanomaterial can catalyze the preparation of 1,2,3-triazole derivatives through reactions of alkyne derivatives with NaN3 and aryl halides under ecofriendly conditions. It is noteworthy that the 1,2,3-triazole products were obtained with high yields when 2-phenylthiirane was used instead of aryl halides. In this research, one-pot three-component reactions were successfully performed in water, and the corresponding triazole products were obtained with high to excellent yields. After the end of the reaction, the Fe3O4@SiO2-APA-Amide/Imid-CuCl2 catalyst was recovered by magnetic separation and reused for 8 runs with a constant efficiency.<h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Preparation of highly active and stable magnetically separable Pd NPs encapsulated in mesoporous polymelamine formaldehyde Yolk-Shell nanoreactor for the Mizoroki–Heck cross-coupling reaction 制备用于 Mizoroki-Heck 交叉偶联反应的、封装在介孔聚美尔胺甲醛 Yolk-Shell 纳米反应器中的高活性和稳定的磁性可分离 Pd NPs

IF 3.3 3区化学

Research on Chemical Intermediates Pub Date : 2024-07-02 DOI: 10.1007/s11164-024-05331-4

Sara Reyhanian, Ali Elhampour, Majid M. Heravi, Firouzeh Nemati

{"title":"Preparation of highly active and stable magnetically separable Pd NPs encapsulated in mesoporous polymelamine formaldehyde Yolk-Shell nanoreactor for the Mizoroki–Heck cross-coupling reaction","authors":"Sara Reyhanian, Ali Elhampour, Majid M. Heravi, Firouzeh Nemati","doi":"10.1007/s11164-024-05331-4","DOIUrl":"https://doi.org/10.1007/s11164-024-05331-4","url":null,"abstract":"The Yolk-Shell nanoreactors, characterized by a void region separating the core from the shell, are recognized as superior heterogeneous catalysts because of their enhanced mass transport capacity, robust stability, and remarkable catalytic performance. A hollow Yolk-Shell nanoreactor involving, CuFe2O4 magentic nanoparticles (MNPs) as the Yolk and mesoporous polymelamine formaldehyde (m-PMF) was prepared as the shell, together with palladium nanoparticles (NPs) stabilized on the surface of CuFe2O4 MNPs and encapsulated in the void space. Its structure was fully characterized using different analyses, obtained from Fourier transform infrared (FT-IR), scanning electron microscopy (SEM), energy-dispersive X-ray (EDX), X‐ray diffraction (XRD), N2 Adsorption–Desorption, transmission electron microscopies (TEM), and vibrating sample magnetometry (VSM) techniques. The permeable and durable m-PMF shell that encased the Pd NPs facilitated the reaction within the empty cavity. Following this, the Yolk-Shell CuFe2O4@Pd@HM-PMF nanoreactor, known for its hollow structure, was evaluated as a proficient catalyst in the Mizoroki–Heck coupling reaction. Additionally, it demonstrated magnetic separability and exhibited satisfactory recyclability.<h3 data-test=\"abstract-sub-heading\">Graphical Abstract</h3>","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Fluorometric detection of β-carotene with novel green synthesis carbon quantum dot from Asphodelus 利用新型绿色合成碳量子点从 Asphodelus 中荧光检测 β-胡萝卜素

IF 3.3 3区化学

Research on Chemical Intermediates Pub Date : 2024-07-02 DOI: 10.1007/s11164-024-05338-x

Adile Yagmur Hergül Bilgin, Ebru Bozkurt

引用次数: 0

Highly active BiFeO3–g-C3N4 S-scheme heterojunction with improved antibiotic degradation under visible-light: revealing mechanism 在可见光下改善抗生素降解的高活性 BiFeO3-g-C3N4 S 型异质结：揭示机理

IF 3.3 3区化学

Research on Chemical Intermediates Pub Date : 2024-07-01 DOI: 10.1007/s11164-024-05326-1

Yaping Guo, Jing Li, Jin Zhang, Xiujv Wang

{"title":"Highly active BiFeO3–g-C3N4 S-scheme heterojunction with improved antibiotic degradation under visible-light: revealing mechanism","authors":"Yaping Guo, Jing Li, Jin Zhang, Xiujv Wang","doi":"10.1007/s11164-024-05326-1","DOIUrl":"https://doi.org/10.1007/s11164-024-05326-1","url":null,"abstract":"The photocatalyst S-scheme BiFeO3–g-C3N4 had been prepared by combining calcination and hydrothermal reaction. 10% BiFeO3–g-C3N4 composite showed the greatest photocatalytic effect during tetracycline hydrochloride degradation (TC-HCl, 99.7% removal) within 100 min. Meantime, the photocatalytic efficacy was further confirmed by the removal efficiency of ciprofloxacin(CIP, 98.2% removal). The formation of S-scheme heterostructure and matching valence band and conduction band may be responsible for the improved photocatalytic efficiency of BiFeO3–g-C3N4. This leads to the rapid separation of photo-induced carriers, increased electronic transport capacity, and extended carrier lifetime. A study was done on the potential mechanism by employing chemical scavenger experiment revealing the paramount role of O2−. The composite could maintain photocatalytically stable even after five consecutive reaction cycles. The recovery efficiency of 10% BiFeO3–g-C3N4 was high because of the magnetic property of BiFeO3, which was convenient for the recycling process. The produced photocatalyst has potential use in the field of photocatalysis, and this work provides a novel thought to raise the photocatalysts recovery efficiency during recycling.","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Effect of metal oxide contents on the structure and performance of spray-dried CrVO4/SiO2 catalysts for the ammoxidation of chlorotoluenes 金属氧化物含量对用于氯甲苯氨氧化反应的喷雾干燥 CrVO4/SiO2 催化剂结构和性能的影响

IF 3.3 3区化学

Research on Chemical Intermediates Pub Date : 2024-06-29 DOI: 10.1007/s11164-024-05336-z

Jiale Tong, Yeyin Huang, Wanjun Tang, Qingliang You, Guangyong Xie

{"title":"Effect of metal oxide contents on the structure and performance of spray-dried CrVO4/SiO2 catalysts for the ammoxidation of chlorotoluenes","authors":"Jiale Tong, Yeyin Huang, Wanjun Tang, Qingliang You, Guangyong Xie","doi":"10.1007/s11164-024-05336-z","DOIUrl":"https://doi.org/10.1007/s11164-024-05336-z","url":null,"abstract":"This work aims at developing a customized ammoxidation catalyst through optimizing the metal oxide content in CrVO4/SiO2 catalysts. Various amounts of Cr–V–O with 1:1 molar ratio of Cr/V were successfully loaded on SiO2 via spray-drying method with colloidal silica as the binder. Polarized light microscope illustrated that the CrVO4/SiO2 particles presented as well dispersed microspheres in the microsize (20–80 μm). X-ray diffraction spectra confirmed the formation of monoclinic CrVO4 phase wherein the metal oxide content was ranged from 30 to 70 weight percent. FT-IR spectra indicated that the introduction of metal oxide had no obvious effects on the skeletal structure of SiO2. X-ray photoelectron spectroscopy analysis revealed that the valence state of V and Cr was hardly affected with increasing the metal oxide content. Performances of the obtained CrVO4/SiO2 catalysts with different metal oxide contents were investigated via the ammoxidation of a model compound, namely para-chlorotoluene (PCT) to para-chlorobenzonitrile (PCBN). A maximum conversion of 99.6% of PCT and 86.5% yield and 86.8% selectivity to PCBN have been obtained over the CrVO4/SiO2 catalyst with 60% weight of metal oxides at a temperature of 410 °C, n(PCT):n(NH3):n(air) = 1:3:15 and reaction load = 0.13 g/gCat·h. In addition, this catalyst was efficient and selective toward ammoxidation reactions of toluene, ortho- and meta-chlorotoluenes.<h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504288","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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, structure elucidation, antioxidant properties, and theoretical calculations of new Schiff bases–isatin derivatives 新型希夫碱-靛红衍生物的合成、结构阐释、抗氧化性和理论计算

IF 3.3 3区化学

Research on Chemical Intermediates Pub Date : 2024-06-27 DOI: 10.1007/s11164-024-05318-1

Temel Kan Bakır, M. Serdar Çavuş, Halit Muğlu, Hasan Yakan

{"title":"Synthesis, structure elucidation, antioxidant properties, and theoretical calculations of new Schiff bases–isatin derivatives","authors":"Temel Kan Bakır, M. Serdar Çavuş, Halit Muğlu, Hasan Yakan","doi":"10.1007/s11164-024-05318-1","DOIUrl":"https://doi.org/10.1007/s11164-024-05318-1","url":null,"abstract":"Isatin-derived Schiff bases are the subject of many studies, finding wide application areas in polymer technology, pharmaceutical industry, and medicine. In this study, a series of new Schiff bases were prepared from monothiocarbohydrazones based on isatins with different substituents (5-F, 5-Br, 5-I, and 5-MeO). The chemical structures of the synthesized compounds were determined using 1H NMR, 13C NMR, FTIR spectroscopic techniques, and elemental analysis. Antioxidant activity determinations of 23 compounds were performed using the 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical quenching method. The highest percent inhibition value at 10 µM concentration was shown by compound number 22, 5-bromoisatin Schiff base containing 3-methoxy-4-hydroxy group. Compound 17, a 5-iodoisatin Schiff base containing 3-methoxy-4-hydroxy group, showed the highest antioxidant activity with an IC50 value of 9.76 ± 0.03 µM. In addition to the theoretical analysis of the compounds, both their spectroscopic and antioxidant properties were investigated. The ground-state geometries and some chemical reactivity parameters of the compounds were calculated using the B3LYP/6-311 + + G(2d,2p) approach. Besides intramolecular interactions, substituent effects, and some QTAIM parameters, the calculations were also performed to study the electronic properties of reactive N/O–H bonds and were used to interpret the experimental results. The effects of the electronic parameters and intramolecular interactions of reactive N/O–H bonds on the antioxidant properties of the compounds were investigated. Additionally, the relationships of DPPH reactions with delocalization indices of N/O-H bonds and the pattern of SET/HAT mechanisms with electronic variables were analyzed. Examination of electron and hydrogen atom transfer mechanisms has shown the dominance of electron transfer, supported by the correlation coefficients between IC50 values and SET reaction energies.","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141529020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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