Journal of the Indian Chemical Society最新文献_第7页

Structural, micro-structural, ionic-conductivity and thermal expansion study of Ce0.76Sm0.08Nd0.08Y0.08O2–δ electrolyte for IT-SOFC applications IT-SOFC用Ce0.76Sm0.08Nd0.08Y0.08O2 -δ电解质的结构、微观结构、离子电导率和热膨胀研究

IF 3.4 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-09-16 DOI: 10.1016/j.jics.2025.102122

Kasarapu Venkataramana , Chittimadula Madhuri , Ch. Madhusudan , C. Vishnuvardhan Reddy , Y. Ranjith Kumar , M. Vasundhara

{"title":"Structural, micro-structural, ionic-conductivity and thermal expansion study of Ce0.76Sm0.08Nd0.08Y0.08O2–δ electrolyte for IT-SOFC applications","authors":"Kasarapu Venkataramana , Chittimadula Madhuri , Ch. Madhusudan , C. Vishnuvardhan Reddy , Y. Ranjith Kumar , M. Vasundhara","doi":"10.1016/j.jics.2025.102122","DOIUrl":"10.1016/j.jics.2025.102122","url":null,"abstract":"<div><div>The development of solid electrolyte with enhanced properties towards intermediate temperature - solid oxide fuel cells (IT-SOFCs) remains an R&D issue. The present work deals with the study of novel Sm<sup>3+</sup>/Nd<sup>3+</sup>/Y<sup>3+</sup> Tri-doped ceria (Ce<sub>0.76</sub>Sm<sub>0.08</sub>Nd<sub>0.08</sub>Y<sub>0.08</sub>O<sub>2–δ</sub>) Solid Electrolyte towards IT-SOFCs. The Ce<sub>0.76</sub>Sm<sub>0.08</sub>Nd<sub>0.08</sub>Y<sub>0.08</sub>O<sub>2–δ</sub> was synthesized via Sol-Gel technique, calcined/sintered at 800 °C/1300 °C and followed by the characterization of PXRD, SEM, HR-TEM, XPS, Raman, Impedance spectroscopy and Thermal expansion studies respectively. PXRD confirmed that the prepared sample displayed a single phase cubic fluorite-type structure. The crystallographic parameters were also perceived from the PXRD refinement analysis. Further surface microstructure, structural, and element analysis were examined using SEM, HR-TEM, XPS, and Raman studies. Electrical parameters i.e. ionic-conductivity along with activation energy were calculated for CSNY by using impedance studies. It was found that tri-doped ceria Ce<sub>0.76</sub>Sm<sub>0.08</sub>Nd<sub>0.08</sub>Y<sub>0.08</sub>O<sub>2–δ</sub> sample revealed the total-ionic-conductivity of 0.027 Scm<sup>−1</sup> at 600 °C along with activation energy of 0.81eV. The matched thermal expansion coefficient of CSNY i.e. 12.77 × 10<sup>−6</sup> °C<sup>−1</sup> was revealed by the Thermal expansion study. Thus, it can be concluded that the prepared tri-doped ceria CSNY could be a capable solid-electrolyte in IT-SOFCs.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102122"},"PeriodicalIF":3.4,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096854","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

Development and testing of polymer-based transition metals sulfide as electrode material for ultracapacitors application 聚合物基过渡金属硫化物作为超级电容器电极材料的开发与测试

IF 3.4 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-09-16 DOI: 10.1016/j.jics.2025.102117

Meznah M. Alanazi , Hanin Ismail Jaber , Salma Aman , Hafiz Muhammad Tahir Farid , Muhammad Suleman Waheed

{"title":"Development and testing of polymer-based transition metals sulfide as electrode material for ultracapacitors application","authors":"Meznah M. Alanazi , Hanin Ismail Jaber , Salma Aman , Hafiz Muhammad Tahir Farid , Muhammad Suleman Waheed","doi":"10.1016/j.jics.2025.102117","DOIUrl":"10.1016/j.jics.2025.102117","url":null,"abstract":"<div><div>Researchers are working to develop new, eco-friendly energy storing devices to meet the enhancing energy demand. Transition metal sulfide (TMS<sub>s</sub>) with PANI can enhance supercapacitor electrodes' electrochemical energy storage capacity. The limited energy density of TMS<sub>s</sub> restricts their widespread use as supercapacitor electrode materials. This work aims to improve the electrochemical performance of ZrS<sub>2</sub> through a nanocomposite with PANI. This study fabricated ZrS<sub>2</sub>/PANI, which exhibits enhanced charge storage capabilities, made up of agglomerated ZrS<sub>2</sub> nanoparticles synthesized using hydrothermal methods. ZrS<sub>2</sub>/PANI showed a specific capacitance (C<sub>s</sub>) of 1148.31 F/g, while ZrS<sub>2</sub> displayed C<sub>s</sub> of 701.09 F/g at 1 A/g. The exceptional electrochemical performance of the nanocomposite makes it an excellent material for redox-focused electrodes. The two-electrode systems exhibit C<sub>s</sub> of 197.24 F/g with P<sub>d</sub> of 900 W/kg, confirming the symmetric behaviour of ZrS<sub>2</sub>/PANI. In a 2-electrode setup using 3 M KOH, ZrS<sub>2</sub>/PANI nanostructures demonstrate outstanding supercapacitive performance. This is due to the unique characteristics of PANI, which provide a flexible and scalable framework for the growth of ZrS<sub>2</sub> nanoparticles. Moreover, the ZrS<sub>2</sub>/PANI nanocomposite has significant potential to be used for supercapacitor electrode material, offering greater E<sub>d</sub> (5.54 Wh/kg) with P<sub>d</sub> (900 W/kg). The results of this work indicate that the combination of PANI with ZrS<sub>2</sub> enhances energy storage performance and can be utilized in various energy storing systems.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102117"},"PeriodicalIF":3.4,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145220291","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

Assessing the influence of extraction techniques on the phytochemical composition of green coffee (Coffea arabica) using principal component analysis (PCA) and hierarchical cluster analysis (HCA) 利用主成分分析（PCA）和层次聚类分析（HCA）评估提取工艺对绿咖啡（Coffea arabica）植物化学成分的影响

IF 3.4 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-09-15 DOI: 10.1016/j.jics.2025.102111

Shikha Pandhi , Arvind Kumar

{"title":"Assessing the influence of extraction techniques on the phytochemical composition of green coffee (Coffea arabica) using principal component analysis (PCA) and hierarchical cluster analysis (HCA)","authors":"Shikha Pandhi , Arvind Kumar","doi":"10.1016/j.jics.2025.102111","DOIUrl":"10.1016/j.jics.2025.102111","url":null,"abstract":"<div><div>This study aimed to compare different extraction methods to determine their effects on the antioxidant properties and phytochemical composition of green coffee. A total of nine extraction techniques were evaluated based on their impact on extraction efficiency, total phenolic and flavonoid content, and antioxidant activity. Statistical analyses, including Principal Component Analysis (PCA) and Hierarchical Cluster Analysis (HCA), were applied for data interpretation. The findings indicated that the Ultrasonic-Assisted Microwave Extraction (UMAE) method achieved the highest extraction efficiency, along with the greatest total phenolic and flavonoid content and antioxidant activity. Notably, most analytical parameters showed a strong correlation with the first principal component (PC1), which accounted for approximately 80.40 % of the total variance. Hierarchical Cluster Analysis, represented through a heatmap, further confirmed that all parameters associated with the UMAE method consistently exhibited the highest values. Qualitative analysis and Fourier Transform Infrared (FTIR) spectroscopy validated the presence of key phytochemical compounds, including phenols, alkaloids, flavonoids, and aromatic compounds. Furthermore, Gas Chromatography-Mass Spectrometry (GC-MS) analysis identified caffeine as the dominant compound in the extracted samples.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102111"},"PeriodicalIF":3.4,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096919","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

Kinetic modeling of selective hydrogenation of phenol to cyclohexanone by using nickel hydroxyapatite catalyst 镍羟基磷灰石催化苯酚选择性加氢制环己酮的动力学模拟

IF 3.4 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-09-15 DOI: 10.1016/j.jics.2025.102115

Snehal Gajbhiye, Virendra Rathod, Mannepalli Lakshmi Kantam

{"title":"Kinetic modeling of selective hydrogenation of phenol to cyclohexanone by using nickel hydroxyapatite catalyst","authors":"Snehal Gajbhiye, Virendra Rathod, Mannepalli Lakshmi Kantam","doi":"10.1016/j.jics.2025.102115","DOIUrl":"10.1016/j.jics.2025.102115","url":null,"abstract":"<div><div>The selective hydrogenation of phenol to cyclohexanone is a process of significant industrial relevance, serving as a key step in the production of important chemical intermediates. This study focuses on the preparation of Ni/HAP catalysts and evaluating various kinetic models for the hydrogenation of phenol to cyclohexanone. The catalyst was evaluated under optimized reaction conditions: 200 °C temperature, 30 bar hydrogen pressure, and a 10 % catalyst concentration. The uniqueness of this research lies in its comprehensive experimental and kinetic modeling approach, bridging a critical gap in the literature regarding the detailed kinetic behaviour of phenol hydrogenation using a Ni/HAP catalyst. Kinetic modeling was performed using three approaches: the rate law model, the Eley-Rideal (ER) model, and the Langmuir-Hinshelwood-Hougen-Watson (LHHW) model, each providing unique insights into the reaction mechanism and surface interactions. The kinetic assessment showed a competitive dissociative LHHW with 2-site adsorption model Ⅳ as the best model to describe this system. This work delivers an in-depth comparative analysis of kinetic models, thus enhancing the understanding of reaction pathways and facilitating the design of more efficient catalytic processes for industrial applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102115"},"PeriodicalIF":3.4,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096856","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

Nitrile and amide integrated pyrazole based molecular hybrids: Synthesis, biological evaluation, and molecular docking studies 丁腈和酰胺整合的吡唑类分子杂合体：合成、生物学评价和分子对接研究

IF 3.4 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-09-15 DOI: 10.1016/j.jics.2025.102118

Shunmugam Iniyaval , Kannan Gokula Krishnan , Ramakrishnan Sivasakthikumaran , Chun-Wai Mai , Chennan Ramalingan

{"title":"Nitrile and amide integrated pyrazole based molecular hybrids: Synthesis, biological evaluation, and molecular docking studies","authors":"Shunmugam Iniyaval , Kannan Gokula Krishnan , Ramakrishnan Sivasakthikumaran , Chun-Wai Mai , Chennan Ramalingan","doi":"10.1016/j.jics.2025.102118","DOIUrl":"10.1016/j.jics.2025.102118","url":null,"abstract":"<div><div>A group of new nitrile- and carboxamide-tethered pyrazole derivatives (<strong>6a-6g</strong>) was successfully synthesized from arylhydrazines and ketones having aryl and alkyl groups using a multi-stage synthesis technique. Of the hybrids studied, the compound <strong>6d</strong>, which has a para-fluorophenyl group on the pyrazole core, displayed the maximum antioxidant activity (∼83 %) in the DPPH radical-scavenging evaluation, which is comparable with that of the standard, ascorbic acid. Interestingly, it appears that the hybrid <strong>6d</strong> also demonstrated improved cytotoxicity against both cell types of pancreatic cancer, SW1990 and AsPC1 (IC<sub>50</sub> values of 18 μM and ∼25 μM, respectively). The activity of <strong>6d</strong> is superior to that of the activity of the standard drug, gemcitabine, against both SW1990 and AsPC1 cancer cells. Molecular docking experiments further confirmed its potential, demonstrating a strong binding affinity to the protein, BCL-2 (−8.3 kcal/mol). The current study's findings suggest that the hybrid <strong>6d</strong> is a promising candidate and that its structure could serve as a helpful model for developing more potent bioactive compounds.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102118"},"PeriodicalIF":3.4,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096917","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

Adsorptive characteristics and mechanisms of cadmium in water onto magnesium- and ultrasound-modified rice straw biochars 镁改性和超声改性稻秆生物炭对水中镉的吸附特性及机理

IF 3.4 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-09-13 DOI: 10.1016/j.jics.2025.102114

Jun Li , Dexin Shan , Zongyu Gao , Xinyue Zhang , Yufu Xie , Meiying Huang , Taiping Xie

{"title":"Adsorptive characteristics and mechanisms of cadmium in water onto magnesium- and ultrasound-modified rice straw biochars","authors":"Jun Li , Dexin Shan , Zongyu Gao , Xinyue Zhang , Yufu Xie , Meiying Huang , Taiping Xie","doi":"10.1016/j.jics.2025.102114","DOIUrl":"10.1016/j.jics.2025.102114","url":null,"abstract":"<div><div>Immediate resolution of Cd<sup>2+</sup> pollution presents a pressing necessity. In this study, physical (ultrasonic) and chemical (magnesium loading) modification techniques were used to prepare modified rice straw biochar for effective adsorption of Cd<sup>2+</sup> from wastewater. XRD, FTIR, XPS, SEM, and N<sub>2</sub> adsorption were used to analyze the modified biochar and assess its adsorption capacity. The results showed that the adsorption capacity of ultrasonic magnesium-modified biochar (UMBC) reached 180.49 mg/g according to Langmuir isothermal modeling, which was 3.8 times higher than the adsorption capacity of the original biochar (BC) of 47.64 mg/g, 3 times higher than that of the ultrasonic-modified biochar (UBC) of 61.14 mg/g, and 1.3 times higher than that of the magnesium-modified biochar (MBC) of 138.51 mg/g. Ion exchange and precipitation were the primary adsorption mechanisms of UMBC. The results of the suggested secondary adsorption kinetics demonstrate that chemisorption may be the predominant mechanism for Cd<sup>2+</sup> adsorption by UMBC. This study opens new avenues for utilizing this biochar in practical applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102114"},"PeriodicalIF":3.4,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096920","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, spectral characterization of novel 4-[(E)-(6-amino-4-hydroxypyridin-2-yl)diazenyl]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one and their transition metal complexes: Biological activities, electrochemical detection of isotretinoin drug 新型4-[(E)-（6-氨基-4-羟基吡啶-2-基）二氮基]-5-甲基-2-苯基-2,4-二氢- 3h -吡唑-3-酮及其过渡金属配合物的合成、光谱表征：异维甲酸药物的生物活性、电化学检测

IF 3.4 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-09-13 DOI: 10.1016/j.jics.2025.102104

N. Ranjitha , G. Krishnamurthy , H.S. Bhojya Naik , Malathesh Pari , H.A. Anil Kumara , G.Y. Akarsh

{"title":"Synthesis, spectral characterization of novel 4-[(E)-(6-amino-4-hydroxypyridin-2-yl)diazenyl]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one and their transition metal complexes: Biological activities, electrochemical detection of isotretinoin drug","authors":"N. Ranjitha , G. Krishnamurthy , H.S. Bhojya Naik , Malathesh Pari , H.A. Anil Kumara , G.Y. Akarsh","doi":"10.1016/j.jics.2025.102104","DOIUrl":"10.1016/j.jics.2025.102104","url":null,"abstract":"<div><div>Azo dyes, containing one or more azo groups (–N<img>N–), represent an important class of synthetic colorants widely used in textile, printing, and cosmetic industries due to their vibrant coloration and high colorfastness. Their chemical versatility enables structural modifications to achieve desired optical and physicochemical properties. In addition to their industrial applications, azo dyes can function as ligands in coordination chemistry, forming complexes with transition metals through nitrogen atoms. These metal–ligand interactions significantly influence the electronic, magnetic, and luminescent properties of the resulting complexes, offering potential applications in catalysis, sensors, and optoelectronic devices. However, concerns have arisen over their possible degradation into carcinogenic aromatic amines, prompting regulatory restrictions on certain azo dyes. Furthermore, the compound 5-methyl-2-phenyl-4H-pyrazol-3-one exhibits notable biological activities, including antimicrobial, anti-inflammatory, and antioxidant effects, suggesting its potential for pharmaceutical development. Characterization of synthesized complexes is performed using various spectroscopic techniques, while their biological and electrochemical activities are evaluated through antimicrobial assays, docking studies, and voltammetric techniques. Notably, a modified glassy carbon electrode containing [Co(AMP)<sub>2</sub>]/GCE demonstrates effective detection of Isotretinoin across a range of concentrations. These findings highlight the multifunctionality of azo-based compounds and their derivatives, underscoring their relevance in both material science and biomedical research.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102104"},"PeriodicalIF":3.4,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096819","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

l-Proline driven Knoevenagel condensation for Assembling benzimidazole-pyrazole-coumarin frameworks; Mechanistic, biological and electrochemical lead sensor applications l-脯氨酸驱动Knoevenagel缩合组装苯并咪唑-吡唑-香豆素框架机械，生物和电化学引线传感器的应用

IF 3.4 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-09-12 DOI: 10.1016/j.jics.2025.102106

Mandara A.M. , Prabhakar Chavan , Pradeepa K. , Ganapati Pakkirappa Yadav , Y. Surendranaik

{"title":"l-Proline driven Knoevenagel condensation for Assembling benzimidazole-pyrazole-coumarin frameworks; Mechanistic, biological and electrochemical lead sensor applications","authors":"Mandara A.M. , Prabhakar Chavan , Pradeepa K. , Ganapati Pakkirappa Yadav , Y. Surendranaik","doi":"10.1016/j.jics.2025.102106","DOIUrl":"10.1016/j.jics.2025.102106","url":null,"abstract":"<div><div>Novel conjugates of substituted pyrazoles linked to 4-hydroxy coumarins and benzimidazoles were synthesized through a <span>l</span>-proline catalyzed multicomponent ligation. The formulated compounds <strong>(4a-h)</strong> were evaluated <em>in-vitro</em> for antibacterial (broth dilution), anti-tubercular assay (MABA). Some of the screened entities rendered promising <em>in-vitro</em> antibacterial activity (<strong>4f</strong>-MIC:125 μg/mL), anti-tubercular activity (<strong>4b</strong>, <strong>4f, 4g-</strong>MIC:6.25 μg/mL). Molecular docking examination was executed onto GlmU (N-acetylglucosamine-1-phosphate uridyltransferase, compound <strong>4f</strong> showcased strong active site interactions and minimal binding energy. The DFT studies offered valuable insights into chemical reactivity descriptors. The CPE/BPCH modified electrode demonstrated outstanding electrochemical performance for lead detection, offering high sensitivity, low LOD, and excellent stability.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102106"},"PeriodicalIF":3.4,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096916","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

Exploration of DFT-based static and dynamic nonlinear optical activity of an acridine-1,8-dione derivative 基于dft的吖啶-1,8-二酮衍生物静态和动态非线性光学活性的探索

IF 3.4 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-09-12 DOI: 10.1016/j.jics.2025.102100

Subir Podder, Subham Dey, Abhik Chatterjee

{"title":"Exploration of DFT-based static and dynamic nonlinear optical activity of an acridine-1,8-dione derivative","authors":"Subir Podder, Subham Dey, Abhik Chatterjee","doi":"10.1016/j.jics.2025.102100","DOIUrl":"10.1016/j.jics.2025.102100","url":null,"abstract":"<div><div>In this study, DFT-based analyses of nonlinear optical (NLO) properties of an acridine-1,8-dione derivative were performed, and its experimental UV–vis spectra were recorded in neutral and alkaline media. In the alkaline medium, n-π∗ transition shows a shift of about 100 nm with the appearance of yellow color, which can easily be detected through the naked eye. DFT-based various geometric parameters and global reactivity descriptors of NPB and its deprotonated form (<span><math><mrow><msup><mtext>NPB</mtext><mo>−</mo></msup></mrow></math></span>) were computed. The TDDFT-generated UV–vis spectrum was found to be consistent with the experimental one. Bond-length alternation indicates that the dominating charge-separated resonating form in the ground state leads to higher β<sub>total</sub>. NPB shows a higher static NLO response compared to urea molecule (160 times higher <span><math><mrow><msub><mi>β</mi><mtext>total</mtext></msub></mrow></math></span> and 154 times higher <span><math><mrow><msub><mi>γ</mi><mn>0</mn></msub></mrow></math></span> in DMSO) as well as some reported acridine-1,8-dione and 1,4-DHP-derivatives. Therefore, to check its potential as an NLO material, dynamic NLO parameters were also explored. At a lower frequency (532 nm) <span><math><mrow><msup><mi>β</mi><mtext>SHG</mtext></msup></mrow></math></span>, <span><math><mrow><msub><mi>β</mi><mtext>HRS</mtext></msub></mrow></math></span>, and <span><math><mrow><msup><mi>γ</mi><mtext>EFISHG</mtext></msup></mrow></math></span> values are significantly higher. Furthermore, a higher non-linear refractive index at 532 nm confirms its application as a potential NLO material.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102100"},"PeriodicalIF":3.4,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096820","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

Enhancing the electrochemical efficacy of hydrothermally developed Nd-doped MnCrO3 electrocatalyst for oxygen evolution reaction (OER) 提高水热法制备nd掺杂MnCrO3析氧电催化剂的电化学效能

IF 3.4 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-09-11 DOI: 10.1016/j.jics.2025.102109

Muhammad Akash Khan , Aiza Riaz , F.F. Alharbi , Nidhal Drissi , Hala M. Abo-Dief , Abdelaziz Gassoumi , Areesha Khan , Abhinav Kumar

{"title":"Enhancing the electrochemical efficacy of hydrothermally developed Nd-doped MnCrO3 electrocatalyst for oxygen evolution reaction (OER)","authors":"Muhammad Akash Khan , Aiza Riaz , F.F. Alharbi , Nidhal Drissi , Hala M. Abo-Dief , Abdelaziz Gassoumi , Areesha Khan , Abhinav Kumar","doi":"10.1016/j.jics.2025.102109","DOIUrl":"10.1016/j.jics.2025.102109","url":null,"abstract":"<div><div>Electrocatalysts play a critical part in attaining optimal performance in renewable energy conversion applications. However, doping shows effectiveness in generating economical perovskite oxides that exhibit impressive electrochemical characteristics. This investigation focuses on the development of a neodymium (Nd)-doped MnCrO<sub>3</sub> electrocatalyst aimed at enhancing the performance and durability of oxygen evolution reaction (OER). Nonetheless, Nd-doped MnCrO<sub>3</sub> electrocatalyst exhibits a notable overpotential (η) of 186 mV at about 10.0 mA/cm<sup>2</sup>, along with a minimized Tafel value of 34 mV/dec. It maintains its durability for 50 h and continues to perform effectively even after reaching 3000<sup>th</sup> cycles. The Nd-doped MnCrO<sub>3</sub> demonstrates several advantageous results, comprising reduced overpotential, increased catalytic current density, favorable solution resistance (R<sub>s</sub> = 0.61 Ω) and higher ECSA (303.62 cm<sup>2</sup>) value. The enhanced performance of Nd-doped MnCrO<sub>3</sub> can be ascribed to various factors, like its exceptional interconnected structural morphology, the robust synergetic interactions among Nd, Mn, Cr and the efficient adsorption of OH<sup>−</sup>. The characteristics are notably prominent compared to those seen in un-doped MnCrO<sub>3</sub>, resulting in a considerable increase in OER performance. The outcomes indicate that the incorporation of rare earth (Nd) dopant in high valence state may enhance the properties of perovskite oxide, potentially leading to improved optimization for energy-generating applications in OER.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102109"},"PeriodicalIF":3.4,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096922","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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