In this study, water-dispersible CdTe quantum dots (QDs) capped with mercaptosuccinic acid (MSA) were synthesized via a green one-pot hydrothermal route and explored as efficient fluorescent probes for Pb2+ detection in aqueous media. The obtained QDs, with an average diameter of 3.4 nm, exhibited high colloidal stability, strong fluorescence, and a narrow emission profile. Remarkably, a selective fluorescence "turn-off" response was observed exclusively in the presence of Pb2+ ions, with no significant interference from other tested metal cations. Quantitative analysis using the Stern–Volmer model revealed a linear detection range of 0.2–4 µM (R² = 0.9948) and a low detection limit of 72 nM. Taken with the Benesi–Hildebrand analysis, results confirmed a static quenching mechanism arising from strong Pb2+-carboxylate binding, followed by electron transfer and formation of a non-emissive ground-state complex. Adsorption experiments demonstrated that Pb2+ uptake follows pseudo-first-order kinetics and fits the Langmuir isotherm model, indicating monolayer adsorption on homogeneous active sites. Recovery tests in spiked real tap water samples achieved 95–109 % recoveries with RSD < 5 %, underscoring the probe's reliability under realistic conditions. These results highlight CdTe-MSA QDs as cost-effective, selective, and sensitive chemosensors with strong potential for environmental monitoring of lead contamination.
{"title":"CdTe-MSA quantum dots prepared by a green hydrothermal route as highly selective ‘turn-off’ fluorescent nanosensors for Lead(II) detection in environmental water monitoring","authors":"Faiza I.A. Abdella , Mohamed Ajroud , Tahani D. Alanezi , Dalal Alardan , Mohamed Bouzidi , Sarra Boudriga","doi":"10.1016/j.chphi.2025.100952","DOIUrl":"10.1016/j.chphi.2025.100952","url":null,"abstract":"<div><div>In this study, water-dispersible CdTe quantum dots (QDs) capped with mercaptosuccinic acid (MSA) were synthesized via a green one-pot hydrothermal route and explored as efficient fluorescent probes for Pb<sup>2+</sup> detection in aqueous media. The obtained QDs, with an average diameter of 3.4 nm, exhibited high colloidal stability, strong fluorescence, and a narrow emission profile. Remarkably, a selective fluorescence \"turn-off\" response was observed exclusively in the presence of Pb<sup>2+</sup> ions, with no significant interference from other tested metal cations. Quantitative analysis using the Stern–Volmer model revealed a linear detection range of 0.2–4 µM (R² = 0.9948) and a low detection limit of 72 nM. Taken with the Benesi–Hildebrand analysis, results confirmed a static quenching mechanism arising from strong Pb<sup>2+</sup>-carboxylate binding, followed by electron transfer and formation of a non-emissive ground-state complex. Adsorption experiments demonstrated that Pb<sup>2+</sup> uptake follows pseudo-first-order kinetics and fits the Langmuir isotherm model, indicating monolayer adsorption on homogeneous active sites. Recovery tests in spiked real tap water samples achieved 95–109 % recoveries with RSD < 5 %, underscoring the probe's reliability under realistic conditions. These results highlight CdTe-MSA QDs as cost-effective, selective, and sensitive chemosensors with strong potential for environmental monitoring of lead contamination.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100952"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319707","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The threat of antibiotic-resistant pathogens has created an urgent demand for novel, and sustainable antimicrobial agents. Carbon dots (C-Dots), due to their unique physicochemical properties and ease of surface functionalization, have emerged as promising candidates in nanomedicine. This study focuses on the green synthesis of C-Dots using Polyalthia longifolia leaves, a medicinal plant known for its therapeutic properties, through a simple and cost-effective pyrolysis method. The synthesized C-Dots exhibited strong blue-green fluorescence under UV light, high water dispersibility, and a quantum yield of 8.88%. Physicochemical characterization using spectroscopic and microscopic techniques revealed that the C-Dots exhibited a predominantly spherical morphology, were nanoscale in size, negatively charged, and rich in functional groups such as hydroxyl (–OH), carboxyl (–CO), sulfonate (–SO), amine (–NH), and methyl (–CH), all of which contribute to their stability and bioactivity. The antimicrobial potential of the C-Dots was assessed against common bacterial and fungal pathogens using the Kirby-Bauer disk diffusion method, minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC), and time-kill assays. Results indicated that the C-Dots possessed significant antibacterial activity, particularly against Staphylococcus aureus, with enhanced effects observed under photoactivation. Scanning electron microscopy (SEM) analysis confirmed the morphological damage to bacterial cells, supporting the observed antimicrobial effects. Additionally, the cytotoxicity of the C-Dots was evaluated using the MTT assay on HeLa cells, yielding an IC₅₀ value of 8.23 mg/mL, indicating good biocompatibility. Overall, this research demonstrates that green-synthesized C-Dots from P. longifolia leaves hold substantial promise as multifunctional nanomaterials for antimicrobial applications and potentially broader biomedical use, aligning with sustainable and eco-friendly approaches in nanotechnology.
{"title":"Green synthesis of eco-friendly fluorescent carbon dots from Polyalthia longifolia leaves for enhanced photoactivated antimicrobial activity and biocompatibility","authors":"Anisha Kaur Johl Pritam Singh , Mohd Adnan , Mitesh Patel , Sreenivasan Sasidharan","doi":"10.1016/j.chphi.2025.100955","DOIUrl":"10.1016/j.chphi.2025.100955","url":null,"abstract":"<div><div>The threat of antibiotic-resistant pathogens has created an urgent demand for novel, and sustainable antimicrobial agents. Carbon dots (C-Dots), due to their unique physicochemical properties and ease of surface functionalization, have emerged as promising candidates in nanomedicine. This study focuses on the green synthesis of C-Dots using <em>Polyalthia longifolia</em> leaves, a medicinal plant known for its therapeutic properties, through a simple and cost-effective pyrolysis method. The synthesized C-Dots exhibited strong blue-green fluorescence under UV light, high water dispersibility, and a quantum yield of 8.88%. Physicochemical characterization using spectroscopic and microscopic techniques revealed that the C-Dots exhibited a predominantly spherical morphology, were nanoscale in size, negatively charged, and rich in functional groups such as hydroxyl (–OH), carboxyl (–CO), sulfonate (–SO), amine (–NH), and methyl (–CH), all of which contribute to their stability and bioactivity. The antimicrobial potential of the C-Dots was assessed against common bacterial and fungal pathogens using the Kirby-Bauer disk diffusion method, minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC), and time-kill assays. Results indicated that the C-Dots possessed significant antibacterial activity, particularly against <em>Staphylococcus aureus</em>, with enhanced effects observed under photoactivation. Scanning electron microscopy (SEM) analysis confirmed the morphological damage to bacterial cells, supporting the observed antimicrobial effects. Additionally, the cytotoxicity of the C-Dots was evaluated using the MTT assay on HeLa cells, yielding an IC₅₀ value of 8.23 mg/mL, indicating good biocompatibility. Overall, this research demonstrates that green-synthesized C-Dots from <em>P. longifolia</em> leaves hold substantial promise as multifunctional nanomaterials for antimicrobial applications and potentially broader biomedical use, aligning with sustainable and eco-friendly approaches in nanotechnology.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100955"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412499","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01Epub Date: 2025-08-14DOI: 10.1016/j.chphi.2025.100922
Panagiotis Mougkogiannis, Andrew Adamatzky
This study investigates the effects of heavy water (DO) on action potential-like electrical activity in proteinoid microspheres. We demonstrate that DO completely suppresses spontaneous electrical spiking, contrasting with the robust spiking patterns observed in deionized water (mean amplitude 5.39–9.81 mV, period 2489–2826 s). Electrochemical impedance spectroscopy shows that charge transport differs between the two environments: deionized water has charge transfer behavior ( k), while D2O exhibits diffusion-dominated responses ( k). Cyclic voltammetry measurements show different behaviors for D2O and H2O. D2O has stable current responses up to 900 mV/s. Then, at 1000 mV/s, there is a sharp rise (Ia = , Ic = ). H2O, on the other hand, shows gradual current increases as the scan rate rises. Statistical analysis shows significant differences () in membrane potential dynamics between the two conditions, with DO showing reduced variability ( mV vs mV). Using an R(CW)RO topology for equivalent circuit modeling shows enhanced diffusion limits in DO. This suggests changes in charge transport mechanisms. The model has a of 0.0736. These findings show how cellular bioelectricity works. They highlight the important role of proton dynamics in creating the basic membrane potential.
{"title":"Blockage of action potential-like spiking in D2O-suspended proteinoid microspheres","authors":"Panagiotis Mougkogiannis, Andrew Adamatzky","doi":"10.1016/j.chphi.2025.100922","DOIUrl":"10.1016/j.chphi.2025.100922","url":null,"abstract":"<div><div>This study investigates the effects of heavy water (D<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O) on action potential-like electrical activity in proteinoid microspheres. We demonstrate that D<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O completely suppresses spontaneous electrical spiking, contrasting with the robust spiking patterns observed in deionized water (mean amplitude 5.39–9.81 mV, period 2489–2826 s). Electrochemical impedance spectroscopy shows that charge transport differs between the two environments: deionized water has charge transfer behavior (<span><math><mrow><msubsup><mrow><mi>Z</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow><mrow><mo>′</mo></mrow></msubsup><mo>≈</mo><mn>8</mn></mrow></math></span> k<span><math><mi>Ω</mi></math></span>), while D<sub>2</sub>O exhibits diffusion-dominated responses (<span><math><mrow><msubsup><mrow><mi>Z</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow><mrow><mo>′</mo></mrow></msubsup><mo>≈</mo><mn>120</mn></mrow></math></span> k<span><math><mi>Ω</mi></math></span>). Cyclic voltammetry measurements show different behaviors for D<sub>2</sub>O and H<sub>2</sub>O. D<sub>2</sub>O has stable current responses up to 900 mV/s. Then, at 1000 mV/s, there is a sharp rise (I<sub>a</sub> = <span><math><mrow><mn>22</mn><mo>.</mo><mn>71</mn><mspace></mspace><mi>μ</mi><mi>A</mi></mrow></math></span>, I<sub>c</sub> = <span><math><mrow><mo>−</mo><mn>22</mn><mo>.</mo><mn>19</mn><mspace></mspace><mi>μ</mi><mi>A</mi></mrow></math></span>). H<sub>2</sub>O, on the other hand, shows gradual current increases as the scan rate rises. Statistical analysis shows significant differences (<span><math><mrow><mi>p</mi><mo><</mo><mn>0</mn><mo>.</mo><mn>0001</mn></mrow></math></span>) in membrane potential dynamics between the two conditions, with D<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O showing reduced variability (<span><math><mrow><msub><mrow><mi>σ</mi></mrow><mrow><msub><mrow><mi>D</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>O</mi></mrow></msub><mo>=</mo><mn>1</mn><mo>.</mo><mn>70</mn><mo>−</mo><mn>15</mn><mo>.</mo><mn>08</mn></mrow></math></span> mV vs <span><math><mrow><msub><mrow><mi>σ</mi></mrow><mrow><mi>D</mi><mi>I</mi></mrow></msub><mo>=</mo><mn>12</mn><mo>.</mo><mn>01</mn><mo>−</mo><mn>22</mn><mo>.</mo><mn>40</mn></mrow></math></span> mV). Using an R(CW)RO topology for equivalent circuit modeling shows enhanced diffusion limits in D<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O. This suggests changes in charge transport mechanisms. The model has a <span><math><msup><mrow><mi>χ</mi></mrow><mrow><mn>2</mn></mrow></msup></math></span> of 0.0736. These findings show how cellular bioelectricity works. They highlight the important role of proton dynamics in creating the basic membrane potential.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100922"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144853029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01Epub Date: 2025-08-05DOI: 10.1016/j.chphi.2025.100920
Muhammad Yar Khan , Muhammad Awais Jehangir , It Ee Lee , Qamar Wali , Tariq Usman , Li Xiaojie , Abdullah Al Souwaileh
Double perovskites as promising substitutes to address energy deficiencies, potentially serving as sustainable materials for energy production. The ongoing investigations into these compounds are essential for the advancement of optoelectronic devices. In this work, we conducted an inclusive examination of the properties of X2ScInI6 (A = K, Rb) double perovskite halides utilizing DFT calculations with the all-electron FP-LAPW+lo technique, particularly focusing on replenish able energy sensors. Our findings demonstrate that the energy of formation and Goldsmith's tolerance factor calculations suggest that these halides retain structural and thermodynamic stability in the cubic phase. The stability was further validated by Phonon Dispersion Spectra through the linear response method using the Material Studio code. An evaluation of the elastic properties indicated that the Pugh’s (B/G) and Poisson ratios suggest a ductile nature. We also computed band-gaps in cooperation with TB-mBJ, along with and without spin-orbit coupling (SOC). The bandgap metrics for K2ScInI6 (Eg = 1.965 eV and 1.911 eV) and Rb2ScInI6 (Eg = 1.993 eV and 1.940 eV) were derived using Trans and Blaha modified Becke-Johnson (TB-mBJ & TB-mBJ+SOC) potentials. Additionally, we investigated the optical properties of these halides, focusing on their complex dielectric functions. Our results suggest that these X2ScInI6 (X = K, Rb) halides DPs can be effectively utilized in optoelectronic equipment due to their capacity to absorb light in the UV spectrum. We anticipate that our findings will aid future experimental studies on X2ScInI6 (X = K, Rb) for energy-efficient applications.
{"title":"First principles investigation of bandgap modulation and light matter interaction in cubic X₂ScInI₆ halide double perovskites for emerging energy applications","authors":"Muhammad Yar Khan , Muhammad Awais Jehangir , It Ee Lee , Qamar Wali , Tariq Usman , Li Xiaojie , Abdullah Al Souwaileh","doi":"10.1016/j.chphi.2025.100920","DOIUrl":"10.1016/j.chphi.2025.100920","url":null,"abstract":"<div><div>Double perovskites as promising substitutes to address energy deficiencies, potentially serving as sustainable materials for energy production. The ongoing investigations into these compounds are essential for the advancement of optoelectronic devices. In this work, we conducted an inclusive examination of the properties of X<sub>2</sub>ScInI<sub>6</sub> (A = K, Rb) double perovskite halides utilizing DFT calculations with the all-electron FP-LAPW+lo technique, particularly focusing on replenish able energy sensors. Our findings demonstrate that the energy of formation and Goldsmith's tolerance factor calculations suggest that these halides retain structural and thermodynamic stability in the cubic phase. The stability was further validated by Phonon Dispersion Spectra through the linear response method using the Material Studio code. An evaluation of the elastic properties indicated that the Pugh’s (B/G) and Poisson ratios suggest a ductile nature. We also computed band-gaps in cooperation with TB-mBJ, along with and without spin-orbit coupling (SOC). The bandgap metrics for K<sub>2</sub>ScInI<sub>6</sub> (E<sub>g</sub> = 1.965 eV and 1.911 eV) and Rb<sub>2</sub>ScInI<sub>6</sub> (E<sub>g</sub> = 1.993 eV and 1.940 eV) were derived using Trans and Blaha modified Becke-Johnson (TB-mBJ & TB-mBJ+SOC) potentials. Additionally, we investigated the optical properties of these halides, focusing on their complex dielectric functions. Our results suggest that these X<sub>2</sub>ScInI<sub>6</sub> (X = K, Rb) halides DPs can be effectively utilized in optoelectronic equipment due to their capacity to absorb light in the UV spectrum. We anticipate that our findings will aid future experimental studies on X<sub>2</sub>ScInI<sub>6</sub> (X = K, Rb) for energy-efficient applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100920"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144830653","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01Epub Date: 2025-11-09DOI: 10.1016/j.chphi.2025.100967
Abduhalik Kadir , Nuerbiye Aizezi , Huan An , Gulimire Yarimaimaiti , Mei Xiang , Bumaliya Abulimiti , Xiaoning Wang , Song Zhang , Jinyou Long
Photovoltaic performance is critical for high power conversion efficiencies (PCE) in dye-sensitized solar cells (DSSCs). Here, twelve Donor-π-Acceptor dye molecules were theoretically designed by modifying bis coumarin derivatives by using diethylamine/carbazole/phenoxazine as the donor, bis coumarin as the -bridge, and cyano substituted acrylic acid (-CH=CCNCOOH) as the acceptor, respectively. Their structures, molecular orbitals, electrostatic potentials, hole and electron distributions, interfragment charge transfer abilities and photovoltaic properties have been calculated and characterized by the DFT and TDDFT methods. The results show that different donor structures have a specific influence on the properties of the designed dye molecules. Based on the calculation equations of power conversion efficiency and filling factor, it can be inferred that the 3C and 3D (see text for definitions) are the most promising organic solar cell materials. From the perspective of theoretical study, this work demonstrates that both the donor, the -bridge and its substituted group could affect the photovoltaic performance of Donor-π-Acceptor dye molecules in a large degree, providing a new reference for highly efficient research and development of novel DSSC molecules.
{"title":"Theoretical calculation of photovoltaic properties of novel bis coumarin based Donor-π-Acceptor dyes with different donor and π-bridge moieties for dye-sensitized solar cells","authors":"Abduhalik Kadir , Nuerbiye Aizezi , Huan An , Gulimire Yarimaimaiti , Mei Xiang , Bumaliya Abulimiti , Xiaoning Wang , Song Zhang , Jinyou Long","doi":"10.1016/j.chphi.2025.100967","DOIUrl":"10.1016/j.chphi.2025.100967","url":null,"abstract":"<div><div>Photovoltaic performance is critical for high power conversion efficiencies (PCE) in dye-sensitized solar cells (DSSCs). Here, twelve Donor-π-Acceptor dye molecules were theoretically designed by modifying bis coumarin derivatives by using diethylamine/carbazole/phenoxazine as the donor, bis coumarin as the <span><math><mi>π</mi></math></span>-bridge, and cyano substituted acrylic acid (-CH=CCNCOOH) as the acceptor, respectively. Their structures, molecular orbitals, electrostatic potentials, hole and electron distributions, interfragment charge transfer abilities and photovoltaic properties have been calculated and characterized by the DFT and TDDFT methods. The results show that different donor structures have a specific influence on the properties of the designed dye molecules. Based on the calculation equations of power conversion efficiency and filling factor, it can be inferred that the 3C and 3D (see text for definitions) are the most promising organic solar cell materials. From the perspective of theoretical study, this work demonstrates that both the donor, the <span><math><mi>π</mi></math></span>-bridge and its substituted group could affect the photovoltaic performance of Donor-π-Acceptor dye molecules in a large degree, providing a new reference for highly efficient research and development of novel DSSC molecules.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100967"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525437","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01Epub Date: 2025-11-10DOI: 10.1016/j.chphi.2025.100968
T. Sathishpriya , E. Thenpandiyan , G. Suresh , V. Ramasamy , S․Rubesh Ashok Kumar , S. Senthil
CaCO3/PMMA nanocomposites doped with magnesium were synthesised through a green approach (biomimetic method), using a CaMg(CO3)2 (natural dolomite rock). The present products were characterised using various spectroscopic techniques. UV–Vis (270–276 nm) and PL (426–434 nm) results indicate that the products exhibit good optical properties. The optical band gap energy values range from 1.9 to 2.9 eV. XRD confirmed the presence of the calcite phase in the prepared samples, indicating a rhombohedral crystalline structure of CaCO3 in the calcite polymorph, with crystallite sizes of 42, 35, and 37 nm for the different product concentrations. FTIR analysis confirmed the presence of metal oxide (Mg-O) with peaks around 423 cm-1. FESEM and HRTEM results show the product has a spherical morphology with an average particle size of 40 nm. XPS analysis confirmed the presence of Ca, C, O, and Mg. The degradation results show that 0.02 mol Mg-doped CaCO3/PMMA nanocomposites exhibit 86.23 % (k = 0.0103 min-1) degradation of malachite green (MG) dye within 150 min. Antibacterial activity (in vitro), 0.06 mol Mg-doped CaCO3/PMMA nanocomposites showed higher efficacy against both gram-positive and gram-negative bacteria (S. aureus, S. pyogenes, K. pneumoniae, and Escherichia coli). The achieved maximum zone of inhibition was 21.25 mm at a dose concentration of 100 μg/ml. These findings demonstrate that Mg-doped CaCO3/PMMA nanocomposites are ideal as sustained photocatalysts and suitable for biological applications.
{"title":"Impact of Mg-doped CaCO3/PMMA nanocomposites on their performance of photocatalytic and antibacterial activities","authors":"T. Sathishpriya , E. Thenpandiyan , G. Suresh , V. Ramasamy , S․Rubesh Ashok Kumar , S. Senthil","doi":"10.1016/j.chphi.2025.100968","DOIUrl":"10.1016/j.chphi.2025.100968","url":null,"abstract":"<div><div>CaCO<sub>3</sub>/PMMA nanocomposites doped with magnesium were synthesised through a green approach (biomimetic method), using a CaMg(CO<sub>3</sub>)<sub>2</sub> (natural dolomite rock). The present products were characterised using various spectroscopic techniques. UV–Vis (270–276 nm) and PL (426–434 nm) results indicate that the products exhibit good optical properties. The optical band gap energy values range from 1.9 to 2.9 eV. XRD confirmed the presence of the calcite phase in the prepared samples, indicating a rhombohedral crystalline structure of CaCO<sub>3</sub> in the calcite polymorph, with crystallite sizes of 42, 35, and 37 nm for the different product concentrations. FTIR analysis confirmed the presence of metal oxide (Mg-O) with peaks around 423 cm<sup>-1</sup>. FESEM and HRTEM results show the product has a spherical morphology with an average particle size of 40 nm. XPS analysis confirmed the presence of Ca, C, O, and Mg. The degradation results show that 0.02 mol Mg-doped CaCO<sub>3</sub>/PMMA nanocomposites exhibit 86.23 % (<em>k</em> = 0.0103 min<sup>-1</sup>) degradation of malachite green (MG) dye within 150 min. Antibacterial activity (in vitro), 0.06 mol Mg-doped CaCO<sub>3</sub>/PMMA nanocomposites showed higher efficacy against both gram-positive and gram-negative bacteria (<em>S. aureus, S. pyogenes, K. pneumoniae, and Escherichia coli</em>). The achieved maximum zone of inhibition was 21.25 mm at a dose concentration of 100 μg/ml. These findings demonstrate that Mg-doped CaCO<sub>3</sub>/PMMA nanocomposites are ideal as sustained photocatalysts and suitable for biological applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100968"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01Epub Date: 2025-06-14DOI: 10.1016/j.chphi.2025.100898
Silvia Antonia Brandán
In this investigation, complete assignments performed with the MOLVIB program for the two Cis and Trans conformers of 4-Chloro-3-fluorobenzaldehyde optimized at the B3LYP/6–311+G(3df,p) level of theory, the two 4-Amino-3-(4- hydroxybenzyl)-1H-1,2,4-triazole-5(4H)-thione and thiol tautomers by using B3LYP/6–31+G(d,p), Phomarin by using B3LYP/6–311++G(d,p) and finally, Rabeprazole by using B3LYP/6–31G(d,p) have been compared with the reported for the same compounds with the VEDA program at the same levels of theory. The results evidence that both programs are suitable to perform very good harmonic force fields, however, the atoms numbering, the knowledge of all expected vibration modes for the compound and the correct definitions of the normal internal coordinates are necessary requirements to obtain correct and reliable assignments of the normal vibration modes of species. Hence, only a researcher with expertise in vibrational analysis can generate reliable and secure assignments suitable for identifying a species using the infrared and Raman spectra. Important errors and serious omissions reported in the previous assignments for those compounds with VEDA have been here corrected and supplemented with the more exact harmonic force fields obtained with MOLVIB. Furthermore, the scaled harmonic force constants of studied species have been updated for all compounds for the first time.
{"title":"MOLVIB vs VEDA. Revealing the best program to generate safe and reliable vibrational analysis","authors":"Silvia Antonia Brandán","doi":"10.1016/j.chphi.2025.100898","DOIUrl":"10.1016/j.chphi.2025.100898","url":null,"abstract":"<div><div>In this investigation, complete assignments performed with the MOLVIB program for the two <em>Cis</em> and <em>Trans</em> conformers of 4-Chloro-3-fluorobenzaldehyde optimized at the B3LYP/6–311+G(3df,p) level of theory, the two 4-Amino-3-(4- hydroxybenzyl)-1H-1,2,4-triazole-5(4H)-thione and thiol tautomers by using B3LYP/6–31+G(d,p), Phomarin by using B3LYP/6–311++<em>G</em>(d,p) and finally, Rabeprazole by using B3LYP/6–31G(d,p) have been compared with the reported for the same compounds with the VEDA program at the same levels of theory. The results evidence that both programs are suitable to perform very good harmonic force fields, however, the atoms numbering, the knowledge of all expected vibration modes for the compound and the correct definitions of the normal internal coordinates are necessary requirements to obtain correct and reliable assignments of the normal vibration modes of species. Hence, only a researcher with expertise in vibrational analysis can generate reliable and secure assignments suitable for identifying a species using the infrared and Raman spectra. Important errors and serious omissions reported in the previous assignments for those compounds with VEDA have been here corrected and supplemented with the more exact harmonic force fields obtained with MOLVIB. Furthermore, the scaled harmonic force constants of studied species have been updated for all compounds for the first time.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100898"},"PeriodicalIF":3.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144279786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01Epub Date: 2025-07-28DOI: 10.1016/j.chphi.2025.100921
Monica K.J. Nidhi , Nagaraja H , Hanumantagouda Basavanagoudra , Kotresh M Goudar , B. Uma Reddy
The World Health Organization (WHO) has issued a stark warning that the world is “running out of antibiotics,” amplifying concerns about the escalating threat of antibiotic resistance. The growing prevalence of antibiotic-resistant (AR) bacteria has severely undermined the effectiveness of current treatments for infectious diseases. This issue is particularly critical in managing diabetic foot infections (DFIs), a leading cause of non-traumatic lower limb amputations, with pathogens such as Staphylococcus aureus and Pseudomonas aeruginosa playing a dominant role in severe infections, often accompanied by Enterococcus faecalis and Escherichia coli. In response to this urgent healthcare challenge, the present study evaluates the antimicrobial and antivirulence properties of sulphate-functionalized nanocellulose (S-NC), synthesized from Nelumbo nucifera Gaertn.
The S-NC exhibited potent antibacterial activity against key DFI-associated pathogens, primarily through the disruption of biofilm formation. Moreover, it effectively inhibited quorum sensing-regulated virulence factors, reducing pyocyanin (68.58 %) and pyoverdine (70.33 %) production in P. aeruginosa, and staphyloxanthin (67.90 %) in S. aureus. Structural characterization confirmed favorable physicochemical properties: X-ray diffraction (XRD) revealed high crystallinity (74.83 %), field emission scanning electron microscopy (FE-SEM) showed a helical fibrous morphology with minimal agglomeration, transmission electron microscopy (TEM) indicated an aspect ratio of 6.53, and UV–Visible spectroscopy determined a band gap energy of 4.25 eV.
Furthermore, S-NC demonstrated excellent hemocompatibility and notable antioxidant potential, with a radical scavenging activity of 82.45 %. These findings suggest that Nelumbo nucifera-derived S-NC holds promise as a multifunctional therapeutic agent for combating antibiotic resistance and improving infection outcomes in biomedical applications.
{"title":"Bactericidal and antivirulence potential of sulphate-functionalized nanocellulose extracted from Nelumbo nucifera Gaertn","authors":"Monica K.J. Nidhi , Nagaraja H , Hanumantagouda Basavanagoudra , Kotresh M Goudar , B. Uma Reddy","doi":"10.1016/j.chphi.2025.100921","DOIUrl":"10.1016/j.chphi.2025.100921","url":null,"abstract":"<div><div>The World Health Organization (WHO) has issued a stark warning that the world is “running out of antibiotics,” amplifying concerns about the escalating threat of antibiotic resistance. The growing prevalence of antibiotic-resistant (AR) bacteria has severely undermined the effectiveness of current treatments for infectious diseases. This issue is particularly critical in managing diabetic foot infections (DFIs), a leading cause of non-traumatic lower limb amputations, with pathogens such as <em>Staphylococcus aureus</em> and <em>Pseudomonas aeruginosa</em> playing a dominant role in severe infections, often accompanied by <em>Enterococcus faecalis</em> and <em>Escherichia coli</em>. In response to this urgent healthcare challenge, the present study evaluates the antimicrobial and antivirulence properties of sulphate-functionalized nanocellulose (S-NC), synthesized from <em>Nelumbo nucifera</em> Gaertn.</div><div>The S-NC exhibited potent antibacterial activity against key DFI-associated pathogens, primarily through the disruption of biofilm formation. Moreover, it effectively inhibited quorum sensing-regulated virulence factors, reducing pyocyanin (68.58 %) and pyoverdine (70.33 %) production in <em>P. aeruginosa</em>, and staphyloxanthin (67.90 %) in <em>S. aureus</em>. Structural characterization confirmed favorable physicochemical properties: X-ray diffraction (XRD) revealed high crystallinity (74.83 %), field emission scanning electron microscopy (FE-SEM) showed a helical fibrous morphology with minimal agglomeration, transmission electron microscopy (TEM) indicated an aspect ratio of 6.53, and UV–Visible spectroscopy determined a band gap energy of 4.25 eV.</div><div>Furthermore, S-NC demonstrated excellent hemocompatibility and notable antioxidant potential, with a radical scavenging activity of 82.45 %. These findings suggest that <em>Nelumbo nucifera</em>-derived S-NC holds promise as a multifunctional therapeutic agent for combating antibiotic resistance and improving infection outcomes in biomedical applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100921"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144829012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01Epub Date: 2025-06-01DOI: 10.1016/j.chphi.2025.100892
Adewale Adewuyi , Rotimi A Oderinde
Adsorption and photocatalysis are known methods for removing dyes from aqueous systems. However, they may suffer from shortcomings like poor dye removal, high cost, poor adsorbent/catalyst regeneration and poor adsorbent/catalyst recovery. Therefore, a zeolitic imidazolate framework enhanced potassium ferrite (KFe2O4@monoZIF-8) was prepared to remove astrazon pink FG (AP) and brilliant Red B (BR) dyes from the water system. The characterization results of KFe2O4@monoZIF-8 revealed a well-structured diffraction pattern with a crystallite size of 31.24 nm and an energy bandgap of 1.87 eV. The scanning electron micrograph image revealed a homogeneous surface with similarly shaped particles of different sizes. At the same time, the energy-dispersive X-ray spectroscopy and elemental mapping confirmed the component elements to be K, Fe, O, C and Zn. Interestingly, KFe2O4@monoZIF-8 functions as an adsorbent and a photocatalyst. The adsorption of AP and BR by KFe2O4@monoZIF-8 in the absence of visible light revealed an equilibrium sorption capacity of 17.85±0.8 and 15.00±0.8 mg g-1, respectively, in a process described by pseudo-2nd-order kinetic model. Furthermore, when subjected to photocatalytic degradation under visible light irradiation, the removal efficiencies towards AP and BR became 98.80±1.20 and 95.2 ± 1.30 %, respectively. KFe2O4@monoZIF-8 in a binary mixed solution of AP and BR exhibited a photodegradation efficiency of 78.00±1.10 and 70.00±1.10 % towards AP and BR, respectively. In addition, KFe2O4@monoZIF-8 exhibited a regeneration capacity above 70 % at the 7th regeneration treatment cycle. KFe2O4@monoZIF-8 compared favourably with previously published materials for removing dyes in an aqueous solution. This study revealed KFe2O4@monoZIF-8 as a promising material for removing dyes from the water system.
{"title":"Purification of astrazon pink FG and brilliant Red B contaminated water using zeolitic imidazolate framework enhanced potassium ferrite","authors":"Adewale Adewuyi , Rotimi A Oderinde","doi":"10.1016/j.chphi.2025.100892","DOIUrl":"10.1016/j.chphi.2025.100892","url":null,"abstract":"<div><div>Adsorption and photocatalysis are known methods for removing dyes from aqueous systems. However, they may suffer from shortcomings like poor dye removal, high cost, poor adsorbent/catalyst regeneration and poor adsorbent/catalyst recovery. Therefore, a zeolitic imidazolate framework enhanced potassium ferrite (KFe<sub>2</sub>O<sub>4</sub>@<sub>mono</sub>ZIF-8) was prepared to remove astrazon pink FG (AP) and brilliant Red B (BR) dyes from the water system. The characterization results of KFe<sub>2</sub>O<sub>4</sub>@<sub>mono</sub>ZIF-8 revealed a well-structured diffraction pattern with a crystallite size of 31.24 nm and an energy bandgap of 1.87 eV. The scanning electron micrograph image revealed a homogeneous surface with similarly shaped particles of different sizes. At the same time, the energy-dispersive X-ray spectroscopy and elemental mapping confirmed the component elements to be K, Fe, O, C and Zn. Interestingly, KFe<sub>2</sub>O<sub>4</sub>@<sub>mono</sub>ZIF-8 functions as an adsorbent and a photocatalyst. The adsorption of AP and BR by KFe<sub>2</sub>O<sub>4</sub>@<sub>mono</sub>ZIF-8 in the absence of visible light revealed an equilibrium sorption capacity of 17.85±0.8 and 15.00±0.8 mg g<sup>-1</sup>, respectively, in a process described by pseudo-2nd-order kinetic model. Furthermore, when subjected to photocatalytic degradation under visible light irradiation, the removal efficiencies towards AP and BR became 98.80±1.20 and 95.2 ± 1.30 %, respectively. KFe<sub>2</sub>O<sub>4</sub>@<sub>mono</sub>ZIF-8 in a binary mixed solution of AP and BR exhibited a photodegradation efficiency of 78.00±1.10 and 70.00±1.10 % towards AP and BR, respectively. In addition, KFe<sub>2</sub>O<sub>4</sub>@<sub>mono</sub>ZIF-8 exhibited a regeneration capacity above 70 % at the 7th regeneration treatment cycle. KFe<sub>2</sub>O<sub>4</sub>@<sub>mono</sub>ZIF-8 compared favourably with previously published materials for removing dyes in an aqueous solution. This study revealed KFe<sub>2</sub>O<sub>4</sub>@<sub>mono</sub>ZIF-8 as a promising material for removing dyes from the water system.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100892"},"PeriodicalIF":3.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144254508","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A novel Cu-chlorophyllin-stabilized silver nanoparticle (Ag0NPs-ChlCu) with potent antimicrobial properties was synthesized for the first time using an ultrasonically driven chemical reduction approach. In this approach, Cu-chlorophyllin (ChlCu) acts as a stabilizing ligand, while sodium borohydride functions as the chemical reductant. The formation mechanism of Ag0-NPsCHL was elucidated, revealing that ultrasonic irradiation facilitates the in situ reduction of Ag (I) and its subsequent incorporation into the ChlCu complex. Four pyrrole rings coordinate with Ag0NPs through four nitrogen atoms, which serve as adsorption sites for the anchorage of Ag0-NPsCHL. Characterization by XPS revealed the presence of Ag-N bonding involving pyrrole units on the FCC structure of Ag0NPs. Ag0NPs-ChlCu demonstrated a zeta potential of (-) 35.57±3.54 mV with a spherical shape and an average size of 6.72±1.72 nm, resulting in a stable colloidal dispersion with a monodispersed index. The synthesized Ag0-NPsCHL nanocomposites were subsequently deposited onto polyamide surgical sutures via an electrostatic Layer-by-Layer (LbL) self-assembly technique. The coated sutures exhibited >99.9 % antibacterial efficiency against E. coli (ATCC25922), S. aureus (ATCC25923), and A. baumanii (ATCC19606). While nanoparticle accumulation was observed in human primary epidermal keratinocyte (HEKa) cells, no cytotoxic effects were detected in the epidermis. This study highlights the effectiveness of ChlCu as a dual stabilizing and coordinating agent for Ag⁰NPs, offering a promising approach for developing antimicrobial surgical materials.
{"title":"Ultrasonic-driven synthesis of Cu-chlorophyllin-stabilized silver nanoparticles for high-efficiency antimicrobial surgical suture coatings","authors":"Saran Sombutjiraporn , Arjnarong Mathaweesansurn , Rathawat Daengngern , Ekarat Detsri","doi":"10.1016/j.chphi.2025.100925","DOIUrl":"10.1016/j.chphi.2025.100925","url":null,"abstract":"<div><div>A novel Cu-chlorophyllin-stabilized silver nanoparticle (Ag<sup>0</sup><sub>NPs</sub>-Chl<sub>Cu</sub>) with potent antimicrobial properties was synthesized for the first time using an ultrasonically driven chemical reduction approach. In this approach, Cu-chlorophyllin (Chl<sub>Cu</sub>) acts as a stabilizing ligand, while sodium borohydride functions as the chemical reductant. The formation mechanism of Ag<sup>0</sup>-NPs<sub>CHL</sub> was elucidated, revealing that ultrasonic irradiation facilitates the in situ reduction of Ag (I) and its subsequent incorporation into the Chl<sub>Cu</sub> complex. Four pyrrole rings coordinate with Ag<sup>0</sup><sub>NPs</sub> through four nitrogen atoms, which serve as adsorption sites for the anchorage of Ag<sup>0</sup>-NPs<sub>CHL</sub>. Characterization by XPS revealed the presence of Ag-N bonding involving pyrrole units on the FCC structure of Ag<sup>0</sup><sub>NPs</sub>. Ag<sup>0</sup><sub>NPs</sub>-Chl<sub>Cu</sub> demonstrated a zeta potential of (-) 35.57±3.54 mV with a spherical shape and an average size of 6.72±1.72 nm, resulting in a stable colloidal dispersion with a monodispersed index. The synthesized Ag<sup>0</sup>-NPs<sub>CHL</sub> nanocomposites were subsequently deposited onto polyamide surgical sutures via an electrostatic Layer-by-Layer (LbL) self-assembly technique. The coated sutures exhibited >99.9 % antibacterial efficiency against <em>E. coli</em> (ATCC25922), <em>S. aureus</em> (ATCC25923), and <em>A. baumanii</em> (ATCC19606). While nanoparticle accumulation was observed in human primary epidermal keratinocyte (HEKa) cells, no cytotoxic effects were detected in the epidermis. This study highlights the effectiveness of Chl<sub>Cu</sub> as a dual stabilizing and coordinating agent for Ag⁰<sub>NPs</sub>, offering a promising approach for developing antimicrobial surgical materials.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100925"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144763882","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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