Chemical Physics Impact最新文献

{"title":"Structural, Spectroscopic, Thermal and Morphological Evaluation of Biogenic ZnO/Ag Nanocomposite using Moringa oleifera Seed Extract for Enhanced Antimicrobial Efficacy","authors":"Reena Francy Biju,&nbsp;Jaffrin G,&nbsp;Jobisha J,&nbsp;Matharasi A,&nbsp;Surya Prabha A,&nbsp;Vinisha V,&nbsp;Mary Linet J,&nbsp;Arul Martin Mani J","doi":"10.1016/j.chphi.2025.100850","DOIUrl":"10.1016/j.chphi.2025.100850","url":null,"abstract":"<div><div>In this study, an eco-friendly plant-mediated synthesis method was used to prepare ZnO/Ag nanocomposite with the aid of <em>miracle tree</em> (<em>Moringa oleifera</em>) seeds for potential biomedical applications. The crystalline nature and structural properties of the prepared nanocomposite were determined using X-ray diffraction (XRD), revealing the hexagonal and cubic phases of ZnO and Ag respectively, with the average crystallite size of 23 nm by the Scherrer method. The strain-induced size was also evaluated using the Williamsom-Hall method. Fourier Transform Infrared (FT-IR) spectroscopy confirmed the presence of functional groups while UV–Visible spectroscopy revealed the characteristic absorption bands of the ZnO and Ag in the prepared nanocomposite alongside disclosing the bandgap to be 2.91eV. Optical parameters including Urbach energy and refractive index were examined indicating promising optical application. XPS Analysis provides both qualitative and quantitative insights into the chemical composition and electronic states, offering a comprehensive understanding of the composite's surface characteristics. Thermogravimetric Analysis (TGA) of the as-prepared nanocomposite provided insights into the thermodynamic stability, evincing the activation energy to be 18.39 kJ mol⁻¹. Furthermore, the thermodynamic parameters like Enthalpy, Entropy and Gibbs free energy were also evaluated. Field Emission Scanning Electron Microscopy (FE-SEM) with EDAX, Transmission Electron Microscopy (TEM) and High-Resolution Transmission Electron Microscopy (HR-TEM) with SAED analysis furnished information about the morphology, particle size distribution and chemical composition of the synthesized nanocomposite. The as-prepared biogenic nanocomposite was tested for antimicrobial activity. The synergistic effect of phyto-synthesized metal oxide and noble metal as a nanocomposite with enhanced antibacterial and antifungal potency against <em>Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Bacillus cereus</em>, and <em>Aspergillus niger</em>, highlights its potential applications in antimicrobial coating and biomedical field.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100850"},"PeriodicalIF":3.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526811","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical analysis of non-fullerene acceptor based bulk heterojunction organic solar cell with copper based Hole Transport Layers","authors":"Hafiz Noman Yasir ,&nbsp;Khalid Riaz ,&nbsp;Khalid Naseer ,&nbsp;Muhammad Zulfiqar ,&nbsp;Ijaz Hussain ,&nbsp;Nargis Bano","doi":"10.1016/j.chphi.2025.100854","DOIUrl":"10.1016/j.chphi.2025.100854","url":null,"abstract":"<div><div>The enhanced efficiency and stability of non-fullerene acceptor bulk heterojunction organic solar cells (NFA-BHJ-OSCs) in comparison to traditional fullerene acceptor solar cells, have drawn significant attention. The primary aim of this study is to examine the impact of various copper based Hole Transport Layers (HTLs) to increase the electronic conductivity of the cell. It is anticipated that using proper HTL and optimizing its specific parameters will result in the highest efficiency within these structural configurations. The performance of bulk heterojunction organic solar cell based on a Non-Fullerene Acceptor has been investigated using SCAPS-1D. The study dealt with the utilization of TiO₂ as the ETL and CuSbS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, CuO, CFTS, CBTS, CuI, Cu₂O as the HTL and found, PBDB-T:ITIC absorber layer surpasses other absorber layers due to its superior optical and electrical properties, when coupled with Cu₂O as HTL and TiO₂ as ETL. The changes into the absorber layer thickness, defect density, and doping level are carried out numerically to determine their effect on device performance and efficiency. We determined the Short Circuit Current Density, Open Circuit Voltage, Fill Factor, and Power Conversion Efficiency (PCE) to be 19.38 mAcm⁻², 1.0893 V, 78.14%, and 16.50%, respectively, based on our optimization efforts.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100854"},"PeriodicalIF":3.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549804","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Photocatalytic degradation of Acid blue 113 dye by montmorillonite/copper ferrite nanocomposite: Characterization, optimization, and toxicity assessment","authors":"Sulieman Ibraheem Shelash ,&nbsp;Afsaneh Khodadadi ,&nbsp;Sana Shahab ,&nbsp;Sarah Jaafar Saadoon ,&nbsp;Nezamaddin Mengelizadeh ,&nbsp;Davoud Balarak ,&nbsp;Kadhim A. Muhsin Al-Zaidy","doi":"10.1016/j.chphi.2025.100857","DOIUrl":"10.1016/j.chphi.2025.100857","url":null,"abstract":"<div><div>The MMT/CuFe₂O₄ nanocomposite, prepared based on loading spinel ferrite copper (CuFe₂O₄) nanoparticles onto montmorillonite (MMT), was selected as a catalyst for removing acid blue 113 dye (AB113) in the system operated in the presence of UV and visible light. Response Surface Methodology (RSM) served as the tool for optimizing the considered parameters, and maximum efficiency of 99.2 % was obtained. Generating superoxide (^•O₂^-) radical, hydroxyls (^•OH), holes (<em>h</em>⁺), and electrons (e^-) during the studied process was confirmed based on trapping experiments. The dye degradation efficiency, after the five consecutive reaction cycles, had only a low decrease (&lt;6 %). In the MMT-CuFe₂O₄/Visible system, the degradation of AB113 was significantly impeded by anions like Cl^-, NO₃^-, HCO₃^-, and SO₄^2-. The primary species in the catalytic system, as revealed by trapping experiments, is ^•OH. By conducting the experiments in the presence of <em>Daphnia Magna</em> for assessing the toxicity of the treated solution, a detectable reduction in the toxicity was achieved. Our results were also representative of approximately similar results for degrading dye in the presence of both UV and visible lights. The results illustrated that the BOD₅/COD (biological oxygen demand over 5 days/chemical oxygen demand) and BOD₅/TOC (Total Organic Carbon) ratios were enhanced from 0.191 to 0.764 and 0.641 to 1.47, respectively, as the irradiation period was prolonged from 10 to 120 min. The synergistic effect of CuFe₂O₄ and MMT in the nanocomposite enhances the photocatalytic degradation of Acid Blue 113 dye by generating reactive oxygen species, leading to effective dye breakdown and mineralization under light irradiation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100857"},"PeriodicalIF":3.8,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multifunctional metal oxides synthesized via a solvo-hydrothermal process for photocatalytic degradation of organic dye and bacteria in wastewater","authors":"Emile Salomon Massima Mouele ,&nbsp;Htet Htet Kyaw ,&nbsp;Myo Tay Zar Myint ,&nbsp;Mohammed Al-Abri ,&nbsp;Mohammed A.Al Belushi ,&nbsp;Sergey Dobretsov ,&nbsp;Jean-Luc Mukaba ,&nbsp;Alechine Emmanuel Ameh ,&nbsp;Leslie F. Petrik ,&nbsp;Francis Ntumba Muya ,&nbsp;Bernard Bladergroen ,&nbsp;Kingsley Ehi Ebomah ,&nbsp;Mike Ojemaye ,&nbsp;Anthony Ifeanyi Okoh ,&nbsp;Omobola O. Okoh","doi":"10.1016/j.chphi.2025.100856","DOIUrl":"10.1016/j.chphi.2025.100856","url":null,"abstract":"<div><div>The persistent occurrence of textile industrial dyestuff in water bodies has continuously threatened aquatic life and public health, requiring effective remediation. This study explores the solvo-hydrothermal synthesis of Ag₂O, Fe₂O₃, AgFe₂O₃, TiO₂, Ag-TiO₂, Fe-TiO₂, and AgFe-TiO₂ catalysts. Various techniques, including SEM-EDS, FTIR, XRD, BET, TGA, and XPS characterized the as-prepared metal oxide (MO) catalysts. The multi-functionality of the catalysts was assessed on the degradation of Congo red dye and the inhibition of gram-positive <em>B. subtilis</em> in simulated wastewater. SEM analysis shows that MOs mostly appeared in granular morphologies except for Fe₂O₃, which comprised elongated grains, and showed that both Ag and Fe were successfully doped into the TiO₂ framework. The XRD survey revealed that Fe₂O₃ and TiO₂ were abundant in hematite and anatase phases. The BET findings indicated that the MOs are fine mesoporous particles, with TiO₂ showing the highest surface area of 83 m²/g, followed by 63, 28.27, and 24.03 m²/g for AgFe-TiO₂, AgFe₂O₃, and Ag-TiO₂, respectively. The antibacterial assays showed that Ag-TiO₂ and AgFe₂O₃ inhibited 58 % and 64 % of <em>B. subtilis</em>, correspondingly. The highest removals 98 and 99.99 % of Congo red (CR) dye were achieved with AgFe₂O₃ and TiO₂ after 5 h of irradiation time. At optimum conditions, AgFe₂O₃ and TiO₂ performed well and reached complete degradation up to 3 cycles. The outcomes of this study show that the multifunctional metal oxides produced via the solvo-hydrothermal method are thermally stable and can effectively be used for the simultaneous degradation of organic dye and disinfection of bacterial-polluted water.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100856"},"PeriodicalIF":3.8,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143518976","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Volumetric and acoustic properties of binary solutions of water and acetonitrile at 298.15K, 303.15K, 308.15K, 313.15K, 318.15K, and 323.15K","authors":"Sharmin Sultana,&nbsp;Md. Niamat Ullah,&nbsp;Syeda Khurshida Begum","doi":"10.1016/j.chphi.2025.100855","DOIUrl":"10.1016/j.chphi.2025.100855","url":null,"abstract":"<div><div>To get a deep insight into the interactions between water (W) and acetonitrile (ACN), and to provide new data, three types of physical properties such as volumetric, transport, and acoustic properties of their binary solutions at different compositions in the whole range of concentration and at six different temperatures (298.15 K, 303.15 K, 308.15 K, 313.15 K, 318.15 K, and 323.15 K) at 0.1 MPa atmospheric pressure have been studied. Here, densities (<em>ρ</em>), viscosities (<em>ƞ</em>), and speeds of sound (u) were measured experimentally, and using these data some other important properties such as excess molar volumes, <em>V_m^E</em>, apparent molar volumes, Φ_v, thermal expansibilities, <em>α</em>, excess thermal expansibilities, <em>α^E</em>, excess viscosities, <em>η^E</em>, relaxation times, <em>τ</em>, deviation in speeds of sound, <em>∆</em>u, acoustic impedances, <em>Z</em>, deviation in acoustic impedances, <em>∆Z</em>, Rao's constants, <em>R</em>, free volumes, <em>V_f</em>, and excess free volumes, <em>V_f^E</em>, were calculated. The experimental and their derived properties were fitted to appropriate polynomial equations. Analysis of the results indicates a significant interstitial accommodation of free molecules of one component into the structural network of the other, mainly at the water-rich region in the water - acetonitrile system.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100855"},"PeriodicalIF":3.8,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the binding dynamics of anticancer Dihydropyrimidinone derivatives with Serum Albumin: A multispectral approach","authors":"Chandraprakash Gond ,&nbsp;Shivani Daksh ,&nbsp;Akanksha Mishra ,&nbsp;Nikhil Kumar ,&nbsp;Anupama Datta ,&nbsp;Anjani Kumar Tiwari","doi":"10.1016/j.chphi.2025.100851","DOIUrl":"10.1016/j.chphi.2025.100851","url":null,"abstract":"<div><div>In this work, we have investigated the synthesis and characterization of two novel anticancer agents, 5-acetyl-6-methyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-one (L1) and 2-Acetyl-4-(3,4-dimethoxy-phenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (L2), utilizing the Biginelli reaction, which involves the cyclocondensation of urea, an aromatic aldehyde, and a β-ketoester. The structures of these compounds were confirmed through NMR and mass spectroscopy, revealing distinct molecular characteristics. Multi-spectroscopic methods, including UV–visible and fluorescence spectroscopy, demonstrated a static quenching mechanism with a drug-ligand linkage constant on the order of 10⁻⁵ M⁻¹, indicating strong binding affinity to bovine serum albumin (BSA). The binding affinities of L1 and L2 to BSA were calculated with ΔG values of -5.68 and -5.48 kcal/mol, respectively, highlighting their potential for effective drug delivery. ADMET studies indicated favorable drug-like properties, including good gastrointestinal absorption and low toxicity profiles. Molecular docking studies identified critical interactions with BSA, particularly involving residues Trp134, Tyr139, and Phe133, which play significant roles in the binding process. These findings underscore the potential of L1 and L2 as promising candidates for anticancer therapy, supported by their robust interactions with serum albumin and favorable pharmacokinetic properties.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100851"},"PeriodicalIF":3.8,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143509881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Irreversibility and flow characteristics of reactive Williamson fluid with variable thermal dependent properties under bimolecular kinetics and vertical channel convective cooling","authors":"A.D. Ohaegbue ,&nbsp;S.O. Salawu ,&nbsp;R.A. Oderinu ,&nbsp;P. Adegbite ,&nbsp;A.O. Akindele ,&nbsp;F.D. Ayegbusi ,&nbsp;A.T. Ayorinde","doi":"10.1016/j.chphi.2025.100853","DOIUrl":"10.1016/j.chphi.2025.100853","url":null,"abstract":"<div><div>The major industrial and technological application of non-Newtonian fluid in everyday life has garnered the attention of scientists due to its high rate of energy transfer. Consequently, this study examines the effects of variable thermal dependent properties, wall gradient, Nusselt number, and entropy generation on reactive Williamson fluid under Bimolecular kinetics within convective boundary conditions. The nonlinear ordinary differential equations for energy and momentum are derived through appropriate similarity transformations. These dimensionless ODEs are then transformed into a system of first-order equations and numerically solved using the weighted residual technique couple with Galarkin approximation integration method. The key parameter's effects on the flow fields are analyzed and presented through figures and tables. The results show that the Grashof number, variable viscosity, pressure gradient, enhanced fluid motion, and the Brinkman number, activation energy with Frank-Kamenetskii parameter, influence thermal behavior through viscous heating, reaction rates, and temperature sensitivity.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100853"},"PeriodicalIF":3.8,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455052","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced device performance of 2D graphene film transferred onto suspended Si/SiO2 structures","authors":"Ajay Kumar ,&nbsp;Prashant Kumar ,&nbsp;Mohan Lal ,&nbsp;Radhapiyari Laishram ,&nbsp;J.S. Rawat ,&nbsp;Amit Jain","doi":"10.1016/j.chphi.2025.100852","DOIUrl":"10.1016/j.chphi.2025.100852","url":null,"abstract":"<div><div>A large-area (2′’ x 2′’) single layer graphene film is grown on a 25μm thick copper foil substrate via Chemical Vapor Deposition technique. We further establish the transfer of graphene film from the copper foil to suspended structures fabricated on Si/SiO₂ substrate via a wet etching process utilizing ammonium persulfate solution, effectively removing the copper foil while preserving the structural integrity and quality of the graphene film. Fabrication of suspended structures on the Si/SiO₂ substrate involves a 3-level photolithography process, ensuring precise control over structural design. This approach enabled the creation of suspended platforms with depth of ∼1 µm. Characterization studies involving Raman analysis, scanning electron micrograph and electrical measurements confirm the high quality and integrity of the transferred graphene film onto suspended structures fabricated on Si/SiO₂ substrate. We observed significant improvement in graphene quality over suspended structure in respect of sheet resistance (∼400 Ω/□), carrier mobility (∼2800 cm²/v-s), mechanical flexibility and overall device performance. The transfer characteristics of the suspended back-gate Field Effect Transistor exhibited a shift in the Dirac point from approximately −5 V to near 0 V. This enhancement effectively reduces substrate interactions and enhances the intrinsic electronic properties of the graphene channel. Overall, this method presents a viable approach for the scalable production of large-area graphene films and their transfer onto diverse substrates, opening avenues for the integration of graphene into advanced technological devices and systems particularly in micro and nano electromechanical systems.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100852"},"PeriodicalIF":3.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464385","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fe2O3-type iron oxide nanoparticles from Aerva lanata leaf extract exhibit antibiofilm, discriminatory toxicity in cancer cells, and theranostic against oxidative stress in zebrafish","authors":"Anusuya Nagaraj ,&nbsp;Oriparambil Sivaraman Nirmal Ghosh ,&nbsp;Hazem K Ghneim ,&nbsp;Yazeed A AlSheikh ,&nbsp;Kaleemuddin Mohammed ,&nbsp;Sudhakar Poda ,&nbsp;Naveen Kumar Kalagatur","doi":"10.1016/j.chphi.2025.100849","DOIUrl":"10.1016/j.chphi.2025.100849","url":null,"abstract":"<div><div>In the study, phytosynthesized iron oxide nanoparticles (Fe NPs) from <em>Aerva lanata</em> leaf extract. The phytosynthesized Fe NPs were characterized and assessed for multi-biofunctional features such as antioxidant, antibiofilm, and theranostic against oxidative stress in zebrafish embryos. UV–vis spectroscopy confirmed the phytosynthesis of Fe NPs and found λ_max 390 nm. Fourier transform infrared spectroscopy (FTIR) revealed the role of <em>A. lanata</em> leaf extract in the synthesis of Fe NPs. Fe NPs exhibited crystalline in nature, stable (-27 mV zeta potential), and 91.8 d.nm. X-ray crystallography (XRD) revealed that Fe NPs were crystalline with a 26 nm size. The EC₅₀ value (concentration required to scavenge 50 % of free radicals) of Fe NPs in ABTS and DPPH assay was 76.21 ± 1.39 and 81.53 ± 3.07 µg/mL, respectively. Fe NPs exhibited potential antibacterial activity against <em>B. subtilis, E. coli, K. pneumoniae</em>, and <em>S. aureus</em> by micro-well dilution technique. Fe NPs exhibited a dose-dependent effect on biofilm damage and reactive oxygen species (ROS)-mediated oxidative stress in bacteria. The live/dead assay revealed that Fe NPs-induced bacterial death by compromising the membrane integrity. The MTT cell viability assay and morphological observations revealed that Fe NPs discriminatorily induced cytotoxicity in MDA-MB-231 cancer cells (human breast cancer cell line) related to HEK-293 normal cells (human embryonic kidney cells). The IC₅₀ value of Fe NPs (concentration required to reduce 50 % of cell viability) against MDA-MB-231 and HEK-293 cells was observed as 158.29 ± 4.78 and 187.08 ± 5.64 µg/mL, respectively. Fe NPs highly escalated the ROS and caspase-3 levels in cancer cells related to normal cells. Fe NPs were highly selective in inducing oxidative-stress-mediated apoptosis in cancer cells. Moreover, this is the first report to reveal the unique theranostic potential of <em>A. lanata</em> leaf extract-mediated synthesized Fe NPs against oxidative stress. Fe NPs were found biocompatible up to 50 µg/mL in zebrafish embryos at 24, 48, 72, and 96 h post fertilization (hpf). Moreover, Fe NPs showed amelioration potential against hydrogen peroxide-induced oxidative stress at 30 µg/mL. Thus, phytogenic Fe NPs could be useful to reduce the biofilm formation of multidrug-resistant bacteria, a major problem today. Moreover, phytogenic Fe NPs are highly helpful in overcoming oxidative stress-mediated disorders like cancer, neurodegenerative, diabetes, inflammation, cardiovascular diseases, etc.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100849"},"PeriodicalIF":3.8,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantum chemical calculations reveal impact of solvent on properties and vibration modes of Bis(cyclopentadienyl)zirconium dichloride","authors":"Davide Romani ,&nbsp;Silvia Antonia Brandán","doi":"10.1016/j.chphi.2025.100848","DOIUrl":"10.1016/j.chphi.2025.100848","url":null,"abstract":"<div><div>B3LYP/6–311++<em>G</em>** calculations for all atoms different from Zr have been performed for bis(cyclopentadienyl)zirconium (IV) dichloride in the gas phase, aqueous and n-hexane solutions to predict structural and vibrational properties and to analyse the impact of solvent on its properties. The results show that the 3–21G* basis set for the Zr generates better correlations than LanL2DZ. Higher solvation energy has been predicted in water than n-hexane. MEP surfaces revealed nucleophilic sites on the Cl atoms of Zr-Cl₂ moiety while electrophilic ones on the positively charged H atoms of (C₅H₅)₂ moiety. Higher stability of compound in n-hexane is supported by AIM and NBO calculations. High reactivity of compound in water was observed. Complete vibrational assignments are reported for first time by using the SQMFF methodology and normal internal coordinates. In addition, the scaled harmonic force constants are also reported. Predicted IR, Raman and NMR spectra show reasonable concordances with the experimental ones.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100848"},"PeriodicalIF":3.8,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387304","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}