Journal of the Indian Chemical Society最新文献

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Estimation of activity coefficient of aqueous ionic liquids using a machine learning method: The artificial neural network coupled with group contribution approach 基于机器学习方法的水溶液离子液体活度系数估计:人工神经网络与群体贡献法相结合
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-16 DOI: 10.1016/j.jics.2025.101924
Ayat Hussein Adhab , Morug Salih Mahdi , Madhu Shukla , Anupam Yadav , R. Manjunatha , Sushil Kumar , Debasish Shit , Gargi Sangwan , Aseel Salah Mansoor , Usama Kadem Radi , Nasr Saadoun Abd
{"title":"Estimation of activity coefficient of aqueous ionic liquids using a machine learning method: The artificial neural network coupled with group contribution approach","authors":"Ayat Hussein Adhab ,&nbsp;Morug Salih Mahdi ,&nbsp;Madhu Shukla ,&nbsp;Anupam Yadav ,&nbsp;R. Manjunatha ,&nbsp;Sushil Kumar ,&nbsp;Debasish Shit ,&nbsp;Gargi Sangwan ,&nbsp;Aseel Salah Mansoor ,&nbsp;Usama Kadem Radi ,&nbsp;Nasr Saadoun Abd","doi":"10.1016/j.jics.2025.101924","DOIUrl":"10.1016/j.jics.2025.101924","url":null,"abstract":"<div><div>In this study a Machine Learning (ML) approach based on the artificial neural network (ANN) coupled with Group Contribution (GC) has been developed to estimate the mean ionic activity coefficient (MIAC) of aqueous quaternary ammonium salts (QASs). ML is a subset of Artificial intelligence (AI) that focuses on the development of algorithms that allow computers to learn from and make decisions based on data. Prediction of the activity coefficient of QAS using a thermodynamic model such as the equation of state (EoS) or empirical models at high concentrations is difficult. Therefore, the ML methods are a good alternative to estimate the MIAC of the new-designed QASs. In this work, 31 aqueous QASs and 880 data points have been collected to develop the ANN network. The collected data have been divided into three subsets; 620 training, 130 testing, and 130 validation data points. The critical temperature (T<sub>c</sub>), critical volume (V<sub>c</sub>), acentric factor (ω), molality, and molecular weight of QASs have been considered as input layer. The T<sub>c</sub>, V<sub>c</sub>, and ω have been estimated using the group contribution (GC) methods. Therefore, the input variables can be estimated using the molecular structure of ionic liquids. The training correlating coefficient (R<sup>2</sup>), and the training performance (MSE) have been obtained 0.9994 and 0.0027, respectively. The results of the ANN + GC method have been compared to the Pitzer, e-NRTL, and ePC-SAFT models. The average ARD value of the ANN + GC model is lower than the aforementioned models. This work shows that the ANN + GC approach can be utilized as a robust model for the estimation of the activity coefficient of aqueous ionic liquids up to high concentrations. It must be noted that, the ANN + GC model can be used to predict the MIAC of new-designed QASs in the absence of experimental data.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101924"},"PeriodicalIF":3.2,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144686633","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
Eco-friendly biosynthesis of nickel oxide nanoparticles and investigation of its antibacterial and toxicological assessment 纳米氧化镍的生态合成及其抗菌和毒理学评价研究
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-16 DOI: 10.1016/j.jics.2025.101946
Mahpara Jabeen , Iqra Nawaz , Rama Qintar , Mahnoor Rahat
{"title":"Eco-friendly biosynthesis of nickel oxide nanoparticles and investigation of its antibacterial and toxicological assessment","authors":"Mahpara Jabeen ,&nbsp;Iqra Nawaz ,&nbsp;Rama Qintar ,&nbsp;Mahnoor Rahat","doi":"10.1016/j.jics.2025.101946","DOIUrl":"10.1016/j.jics.2025.101946","url":null,"abstract":"<div><div>Green synthesis of metal oxide nanoparticles is an emerging field of research that enhances the dispersion and stability of the NPs. The NiONPs were synthesized using the <em>Butea monosperma gum</em> extract as a reducing, potential stabilizing and chelating agent. The size, morphology, crystallinity and shape of synthesized nanoparticles were studied by using characterization methods Zetasizer, UV–Vis, XRD, FTIR, (SEM), and photoluminescence spectroscopy (PL). NiONPs show a face-centered cubic crystalline structure in their XRD Spectra. UV–visible examination revealed a band in between 250 and 300 nm and it shows an optical band gap is 3.2eV, indicating the synthesis of NiONPs. The luminescence emission peaks appeared at 351, 440, 486, and 530 nm. The morphological features of nickel oxide nanoparticles are slightly agglomerated and then size of green synthesized NiONPs as found in between 20 and 22 nm. The antibacterial activity of NiONPs were show significant inhibitory activity against different bacterial strains. The area of inhibition for <em>Bacillus subtilis</em> was observed (12.3 ± 0.4) mm and for <em>Staphylococcus aureus</em> observed (15.3 ± 0.4) mm showed good antibacterial potential of synthesized NiONPs. Furthermore, on human erythrocytes, NiONPs have essential non-toxic characteristics, and they interfere with the coagulation cascade's activity in both PRP and PPP on human blood. The NiONPs synthesized through the proposed methodology could be of great benefit for further clinical trials, drug designing and wastewater treatment.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101946"},"PeriodicalIF":3.2,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653268","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
Influence of surface charged Al2·67O4 nanofiller on conductivity and stability in plasticized green hydroxypropyl methylcellulose/pectin incorporated with LiClO4 polymer composite electrolyte 表面带电Al2·67O4纳米填料对LiClO4聚合物复合电解质增塑绿色羟丙基甲基纤维素/果胶电导率和稳定性的影响
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-16 DOI: 10.1016/j.jics.2025.101926
Neha K H, Rajashekar F. Bhajantri, Mohan S
{"title":"Influence of surface charged Al2·67O4 nanofiller on conductivity and stability in plasticized green hydroxypropyl methylcellulose/pectin incorporated with LiClO4 polymer composite electrolyte","authors":"Neha K H,&nbsp;Rajashekar F. Bhajantri,&nbsp;Mohan S","doi":"10.1016/j.jics.2025.101926","DOIUrl":"10.1016/j.jics.2025.101926","url":null,"abstract":"<div><div>In essence, the green polymer electrolyte with cationic deficient insulating oxide nanofillers gaining importance due to their significant influence on enhancing ionic conductivity and electrochemical stability. Specifically, in this work, the spinel Al<sub>2·67</sub>O<sub>4</sub> nanoparticles were synthesized via solution combustion technique and free standing 10 wt % pectin/90 wt % Hydroxypropyl methylcellulose/25 wt % Glycerol/10 wt% spinel Al<sub>2·67</sub>O<sub>4</sub>/7.5 wt % LiClO<sub>4</sub> solid polymer electrolyte has been fabricated via solution casting technique. X-ray diffraction pattern of calcined aluminum oxide reveals a cation-deficient cubic Al<sub>2·67</sub>O<sub>4</sub> spinel phase, with an average crystallite size of 5.08 nm and a strain of 0.77 %, while the polymer electrolyte shows major amorphous nature even with the nanofiller. ATR-FTIR studies have confirmed the types of functional groups in the polymer chain. Thermal differential scanning calorimetry analysis shows that the prepared electrolytes exhibit endothermic peak at 46 °C corresponds to the Transition temperature (T<sub>g</sub>). The surface of the optimized polymer electrolyte became rougher, with randomly spread nano pores as nanofiller and salts are added. Further, the electrolyte exhibits a maximum conductivity of 0.11 mScm<sup>−1</sup> with a good stability window of 3.36 V and a maximum cation transference number of 0.74. Dielectric spectroscopic studies confirm that nanofillers are involved in enhancing the flexibility of the polymer electrolyte with a lower tangent loss and dielectric relaxation time at higher frequencies. The structural relaxation time associated flexible motion of chains found to decrease from 179.6 to 3.17 μs with the addition of Li salt. The mechanical tensile strength of the optimized polymer electrolyte with salt found to be 11.28 MPa with lower stiffness and higher young's modulus of 551.02 MPa.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101926"},"PeriodicalIF":3.2,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653266","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
Combined optimization of petroleum hydrocarbon degradation rate prediction model using response surface methodology and artificial neural networks 响应面法与人工神经网络联合优化石油烃降解率预测模型
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-16 DOI: 10.1016/j.jics.2025.101937
Zhihua Wang , Xianfeng Sun , Ke Song , Junhao Lu , ManLi Wu
{"title":"Combined optimization of petroleum hydrocarbon degradation rate prediction model using response surface methodology and artificial neural networks","authors":"Zhihua Wang ,&nbsp;Xianfeng Sun ,&nbsp;Ke Song ,&nbsp;Junhao Lu ,&nbsp;ManLi Wu","doi":"10.1016/j.jics.2025.101937","DOIUrl":"10.1016/j.jics.2025.101937","url":null,"abstract":"<div><div>This study aims to optimize the conditions for microbial degradation of petroleum hydrocarbons. The laboratory-cultivated petroleum hydrocarbon-degrading strain BM-W10 was used as the research object. Through 16S rRNA gene sequencing and phylogenetic tree construction, it was identified as Bacillus mycoides. To investigate the effects of temperature, pH, inoculation amount, and crude oil concentration on the degradation efficiency of the BM-W10 strain, a single-factor experimental design was employed. Furthermore, this study combined Response Surface Methodology (RSM) and Artificial Neural Networks (ANN) to establish a prediction model for petroleum hydrocarbon degradation rate based on a Box-Behnken experimental design. Simultaneously using Genetic Algorithm (GA) to optimize ANN. The results showed that the prediction results of the ANN model were closer to the actual values, with indicators such as R<sup>2</sup>, average absolute deviation (AAD), and root mean square error (RMSE) being superior to those of the RSM model, indicating that ANN exhibited stronger prediction and fitting capabilities in nonlinear regression analysis. The optimal degradation conditions predicted by the ANN model were: temperature 33.89 °C, pH 6.99, inoculation amount 5.14 %, and crude oil concentration 0.98 %, under which the degradation rate of petroleum hydrocarbons by the BM-W10 strain could reach 62.58 %. The research findings will contribute to the promotion of biotechnology for solving environmental pollution.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101937"},"PeriodicalIF":3.2,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663507","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
o-Iodoxybenzoic acid (IBX) mediated synthesis of arylated naphthoquinone using phenylhydrazine as arylating precursor 邻碘氧基苯甲酸(IBX)介导苯基肼为芳基化前体合成芳基化萘醌
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-16 DOI: 10.1016/j.jics.2025.101942
Dipak V. Patil, Ganesh A. Bathe, Vikas Patil
{"title":"o-Iodoxybenzoic acid (IBX) mediated synthesis of arylated naphthoquinone using phenylhydrazine as arylating precursor","authors":"Dipak V. Patil,&nbsp;Ganesh A. Bathe,&nbsp;Vikas Patil","doi":"10.1016/j.jics.2025.101942","DOIUrl":"10.1016/j.jics.2025.101942","url":null,"abstract":"<div><div>The oxidative arylation of naphthoquinone method has been developed through a combination of <em>o</em>-iodoxybenzoic acid as an oxidizing agent and phenylhydrazine as an arylating counterpart. The applicability of the developed method was studied by treating a wide array of substituted naphthoquinones with differently substituted arylhydrazines in the presence of IBX. The mechanism for oxidative arylation of naphthoquinones was postulated through a generation of aryl radical generated through oxidation of phenylhydrazine by IBX via elimination of nitrogen gas in the form of bubbles. The synthesized arylated naphthoquinones were characterized using spectroscopic techniques and confirmed.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101942"},"PeriodicalIF":3.2,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665748","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
Visible light sensitive activated carbon-metal oxide (TiO2, WO3, NiO, and ZnO) nano-catalysts for the degradation of methylene blue and Rhodamine B 可见光敏感活性炭-金属氧化物(TiO2、WO3、NiO和ZnO)纳米催化剂降解亚甲基蓝和罗丹明B
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-16 DOI: 10.1016/j.jics.2025.101919
R. Nandhini , M. Nagoor Meeran , R.P. Suresh Jeyakumar , T. Sumathi
{"title":"Visible light sensitive activated carbon-metal oxide (TiO2, WO3, NiO, and ZnO) nano-catalysts for the degradation of methylene blue and Rhodamine B","authors":"R. Nandhini ,&nbsp;M. Nagoor Meeran ,&nbsp;R.P. Suresh Jeyakumar ,&nbsp;T. Sumathi","doi":"10.1016/j.jics.2025.101919","DOIUrl":"10.1016/j.jics.2025.101919","url":null,"abstract":"<div><div>Hydrothermal synthesis was used to produce four metal oxide–activated carbon composites with metal oxide weights of 20 % (TiO<sub>2</sub>, WO<sub>3</sub>, NiO, and ZnO). BET, XRD, SEM, TEM, UV, PL, and FTIR were all used to learn more about the nano-catalysts. Small particle size, prolonged visible absorption in the spectral region, a narrower bandgap, and a higher surface area were all attained in an effort to create highly active visible light photocatalysts. By incorporating AC into MO nanoparticles, the bandgap can be tuned from 2.63 eV to 2.21 eV, effectively increasing the MOs' visible light activity. In comparison to ZnO-AC, WO3-AC, and NiO-AC, synthesized TiO<sub>2</sub>-AC nanoparticles degrade the pollutant by approximately 100 % within 60 min. Because of the narrow bandgap and porosity of carbon, AC accelerates the rate of degradation of MB. Additionally, a first order kinetic model, stability, and different scavengers' studies were systematically conducted to investigate the role of AC in different MOs. The photocatalyst developed in this research shows promise for large-scale wastewater treatment.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101919"},"PeriodicalIF":3.2,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653271","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
Conformational diversity in biogenic terpenoid linalool: Liquid phase FTIR spectroscopic and quantum chemical studies 生物源萜类芳樟醇的构象多样性:液相FTIR光谱和量子化学研究
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-16 DOI: 10.1016/j.jics.2025.101930
Puja Samanta, Pujarini Banerjee
{"title":"Conformational diversity in biogenic terpenoid linalool: Liquid phase FTIR spectroscopic and quantum chemical studies","authors":"Puja Samanta,&nbsp;Pujarini Banerjee","doi":"10.1016/j.jics.2025.101930","DOIUrl":"10.1016/j.jics.2025.101930","url":null,"abstract":"<div><div>The conformational diversity of linalool, a biogenic terpenoid, has been investigated in detail through IR spectroscopy and quantum chemical calculations. Theoretical conformational analysis reveals that energetic stability is guided primarily by the orientation of the tertiary hydroxyl group, the only polar entity, about the extended hydrophobic part of the molecule. The most stable conformers are those in which this group is intramolecularly hydrogen bonded to the π-bond in the δ-position. Natural Bond Orbital analysis demonstrates that the remote hyperconjugative interaction between the filled π-bonding orbital and the vacant anti-bonding σ∗ orbital on the O–H bond is responsible for the intramolecular interaction. The presence of a bond critical point along the O–H … π bond path, as obtained from electron density topology studies using Atoms-in-Molecules analysis confirms the interaction. A full vibrational analysis of the global minimum conformer has been reported. Thermal solvation in CCl<sub>4</sub> solution reveals the co-existence of this conformer with those of higher energy, as obtained from a detailed comparison of the experimental spectrum with theoretically predicted conformationally averaged spectrum. The self-dimers of linalool have also been investigated both experimentally and theoretically. It is evidenced that in solution, the π-hydrogen bond in one or both of the dimer constituents opens up, as it enters into an intermolecular O–H⋯O hydrogen bonded interaction. Also, in the heterodimeric complexes of linalool with proton accepting solvents tetrahydrofuran and deuterated dimethyl sulfoxide, respectively, the open non-π-hydrogen bonded form is energetically much more preferred than the closed π-hydrogen bonded form. Such conformational switching of linalool in its dimeric forms as compared to its monomeric form is attributed to the decrease in the classical energetic barrier of conversion from the closed to the open forms as a result of specific intermolecular association.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101930"},"PeriodicalIF":3.2,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663439","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
Methyl Orange Dye degradation of dual doped TiO2 nanoparticles under visible light Irradiation 可见光照射下双掺杂TiO2纳米颗粒降解甲基橙染料的研究
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-16 DOI: 10.1016/j.jics.2025.101938
Lakshmi Rekha Buddiga , Ganapathi Rao Gajula , G. Jaishree
{"title":"Methyl Orange Dye degradation of dual doped TiO2 nanoparticles under visible light Irradiation","authors":"Lakshmi Rekha Buddiga ,&nbsp;Ganapathi Rao Gajula ,&nbsp;G. Jaishree","doi":"10.1016/j.jics.2025.101938","DOIUrl":"10.1016/j.jics.2025.101938","url":null,"abstract":"<div><div>Zirconium (Zr) and phosphorus (P) co-doped TiO<sub>2</sub> nanoparticles were synthesized using a sol-gel technique, to improve the photocatalytic degradation of Methyl Orange dye under visible light. UV–visible spectroscopy, Fourier transform infrared spectroscopy (FTIR), and X-ray diffraction (XRD) were used to characterise the structural and optical characteristics. TPZr6 (0.25 wt% Zr, 1 wt% P) had the smallest crystallite size (3.06 nm), and XRD verified the anatase phase in all samples. Because there were no notable new chemical bonds found by FTIR, the structure was stable. According to UV–visible spectroscopy, TPZr6 had a smaller band gap (2.01 eV) than undoped TiO<sub>2</sub> (3.2 eV), which allowed for effective absorption of visible light. With a rate constant of 0.0303 min<sup>−1</sup>, photocatalytic tests showed that TPZr6 outperformed undoped and other doped samples (TPZr1–TPZr5) in achieving 93 % degradation of Methyl Orange in 48 min. The optimised band gap, decreased electron-hole recombination, and large surface area of TPZr6 are responsible for its improved performance. The stability of TPZr6 across five cycles with little loss of efficiency was validated by recycling testing. These results demonstrate that Zr/P co-doped TiO<sub>2</sub>, in particular TPZr6, is a very effective photocatalyst for wastewater treatment dye degradation.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101938"},"PeriodicalIF":3.2,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653369","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, computational, topology, antimicrobial and NCI analysis of (E)-N-(2-((4-nitrobenzylidene) amino)ethyl) naphthalen-1-amine with Co (II) and Cu (II) metal complexes 含Co (II)和Cu (II)金属配合物(E)- n-(2-(4-硝基苄基)氨基)乙基)萘-1-胺的合成、计算、拓扑、抗菌和NCI分析
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-16 DOI: 10.1016/j.jics.2025.101940
Ahalya Selvaraj , Sami A. Al-Hussain , Sobhi M. Gomha , Santhi Radhakrishnan , Natarajan Elangovan , S. Sowrirajan , Magdi E.A. Zaki
{"title":"Synthesis, computational, topology, antimicrobial and NCI analysis of (E)-N-(2-((4-nitrobenzylidene) amino)ethyl) naphthalen-1-amine with Co (II) and Cu (II) metal complexes","authors":"Ahalya Selvaraj ,&nbsp;Sami A. Al-Hussain ,&nbsp;Sobhi M. Gomha ,&nbsp;Santhi Radhakrishnan ,&nbsp;Natarajan Elangovan ,&nbsp;S. Sowrirajan ,&nbsp;Magdi E.A. Zaki","doi":"10.1016/j.jics.2025.101940","DOIUrl":"10.1016/j.jics.2025.101940","url":null,"abstract":"<div><div>This work includes the synthesis of a novel Schiff base ligand (NED4NB) from nitro-group substituted aromatic aldehydes and N1-(naphthalen-1-yl)ethane-1,2-diamine. The ligand was subsequently complexed with metal ions of the elements Cu(II) and Co(II). All of the structural, electrical, and spectroscopic properties of the free ligand and its metal complexes were investigated in great detail. This was accomplished through the use of both experimental experiments and theoretical computations. Utilising techniques such as Fourier transform infrared spectroscopy, nuclear magnetic resonance, fluorescence spectroscopy, cyclic voltammetry (CV), electron spin resonance (ESR), and thermogravimetric analysis (TGA), the metal-ligand complexes were effectively complexed and proved to be stable. This was accomplished through the experimental characterization method. In order to gain an understanding of the electronic structure, charge distribution, and non-covalent interactions, numerous investigations were carried out utilising density functional theory (DFT), natural bond orbital (NBO), molecular electrostatic potential (MEP), average localised ionisation energy (ALIE), and reduced density gradient (RDG) simulations. According to the results of agar well diffusion tests conducted against a wide range of Gram-positive and Gram-negative bacterial strains, the Co(II) complex demonstrated a higher level of antibacterial activity compared to both the free ligand and the Cu(II) complex individually. According to the findings of the study, the biological potential of Schiff bases is significantly increased by electrical regulation through metal coordination. This indicates that Schiff bases are appealing candidates for applications in the fields of optoelectronics and antibacterial therapy.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 9","pages":"Article 101940"},"PeriodicalIF":3.2,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144672625","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
Optimizing degradation parameters for enhanced textile industrial pollutant removal with SnO2 nanoparticles: A green approach with antimicrobial and antioxidant efficacy 优化氧化锡纳米颗粒增强纺织工业污染物去除的降解参数:一种具有抗菌和抗氧化功效的绿色途径
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-07-16 DOI: 10.1016/j.jics.2025.101928
N. Geetha , P. Selvi , S. Vanchinathan , K.S. Mohan , P. Srinivasan , M. Muthu Krishnan
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