We report a dinuclear Cd(II) complex, [Cd2(L)2(η2NO3)2](designated as GP), based on a quinoline-modified semi-Salamo-type ligand, which serves as a highly sensitive fluorescent probe for Cr2O72- detection. Single-crystal X-ray diffraction analysis revealed a symmetric structure with two six-coordinate Cd(II) centers adopting octahedral geometries, where the nitrate anions exhibit a monodentate coordination mode. GP displays strong luminescent and selective recognition of Cr2O72- in solution, characterized by rapid fluorescence quenching upon addition of the analyte. Titration experiments afford a detection limit of 1.12 × 10⁻⁷ M. Mechanism investigation – including PXRD, ESI-MS, and fluorescence titration – suggest that the quenching mechanism originates absorption. Furthermore, GP is successfully applied for the quantitative detection of Cr2O72- in real water samples across a wide pH range, demonstrating its potential for practical environment monitoring.
{"title":"Design and application of a quinoline-modified semi-salamo-type Cd(II) complex for Cr2O72− detection","authors":"Kai-Jie Wei, Xiao-Gang Li, Li-Li Wang, Le-Le Liu, Jia-Ying Ren, Yang Zhang","doi":"10.1016/j.molstruc.2025.145143","DOIUrl":"10.1016/j.molstruc.2025.145143","url":null,"abstract":"<div><div>We report a dinuclear Cd(II) complex, [Cd<sub>2</sub>(L)<sub>2</sub>(<em>η<sub>2<img></sub></em>NO<sub>3</sub>)<sub>2</sub>](designated as <strong>GP</strong>), based on a quinoline-modified semi-Salamo-type ligand, which serves as a highly sensitive fluorescent probe for Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> detection. Single-crystal X-ray diffraction analysis revealed a symmetric structure with two six-coordinate Cd(II) centers adopting octahedral geometries, where the nitrate anions exhibit a monodentate coordination mode. <strong>GP</strong> displays strong luminescent and selective recognition of Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> in solution, characterized by rapid fluorescence quenching upon addition of the analyte. Titration experiments afford a detection limit of 1.12 × 10⁻⁷ M. Mechanism investigation – including PXRD, ESI-MS, and fluorescence titration – suggest that the quenching mechanism originates absorption. Furthermore, <strong>GP</strong> is successfully applied for the quantitative detection of Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> in real water samples across a wide pH range, demonstrating its potential for practical environment monitoring.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145143"},"PeriodicalIF":4.7,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-22DOI: 10.1016/j.molstruc.2025.145133
Muhammad Taha , Hussan Zada , Fazal Rahim , Sridevi Chigurupati , Syed Adnan Ali Shah , Nizam Uddin , Abdul Wadood , Vasudevan Mani , Supriya Srivatsava , Muhammad Fawad Ali
In the current study, indole-based thiazolotriazole analogs (1–22) were screened for their antidiabetic activity and evaluated for their inhibition against α-amylase and α-glucosidase enzymes. Some analogs showed better inhibition than the standard. The analog 5 has an IC50 value of 2.50 µM and 3.6 µM, 6 IC50 value 7.65 µM, 8.60 µM, 7 IC50 value 5.05 µM, 5.95 µM, 8 IC50 value 1.65 µM, 2.10 µM, 12 IC50 value 4.90 µM, 4.90 µM, 18 IC50 value 5.30 µM, and 22 IC50 value 1.65 µM, 2.40 µM for α-amylase and α-glucosidase enzymes, respectively, showing good inhibition against both enzymes. When compared with the standard drug Acarbose, having an IC50 value of 9.15 ± 0.10 and 10.25 ± 0.10 µM for α-amylase and α-glucosidase enzymes, respectively. On the basis of the skeleton and different substituents on the aryl ring, the SAR has been established for all synthesized analogs. To study the mechanism of action, kinetic studies were performed. Molecular docking studies were carried out for potent analogs, which confirmed the binding interactions between ligands and the active site of the enzyme. The structures of all compounds were confirmed using NMR and HR-EIMS analyses.
{"title":"Novel Indole based thiazolotriazole as diabetic inhibitors: Synthesis, biological evaluation, in-silico molecular docking and simulation study","authors":"Muhammad Taha , Hussan Zada , Fazal Rahim , Sridevi Chigurupati , Syed Adnan Ali Shah , Nizam Uddin , Abdul Wadood , Vasudevan Mani , Supriya Srivatsava , Muhammad Fawad Ali","doi":"10.1016/j.molstruc.2025.145133","DOIUrl":"10.1016/j.molstruc.2025.145133","url":null,"abstract":"<div><div>In the current study, indole-based thiazolotriazole analogs (<strong>1–22)</strong> were screened for their antidiabetic activity and evaluated for their inhibition against <em>α</em>-amylase and <em>α</em>-glucosidase enzymes. Some analogs showed better inhibition than the standard. The analog <strong>5</strong> has an IC<sub>50</sub> value of 2.50 <em>µ</em>M and 3.6 <em>µ</em>M, <strong>6</strong> IC<sub>50</sub> value 7.65 <em>µ</em>M, 8.60 <em>µ</em>M, <strong>7</strong> IC<sub>50</sub> value 5.05 <em>µ</em>M, 5.95 <em>µ</em>M, <strong>8</strong> IC<sub>50</sub> value 1.65 <em>µ</em>M, 2.10 <em>µ</em>M, <strong>12</strong> IC<sub>50</sub> value 4.90 <em>µ</em>M, 4.90 <em>µ</em>M, <strong>18</strong> IC<sub>50</sub> value 5.30 <em>µ</em>M, and <strong>22</strong> IC<sub>50</sub> value 1.65 <em>µ</em>M, 2.40 <em>µ</em>M for <em>α</em>-amylase and <em>α</em>-glucosidase enzymes, respectively, showing good inhibition against both enzymes. When compared with the standard drug Acarbose, having an IC<sub>50</sub> value of 9.15 ± 0.10 and 10.25 ± 0.10 <em>µ</em>M for <em>α</em>-amylase and <em>α</em>-glucosidase enzymes, respectively. On the basis of the skeleton and different substituents on the aryl ring, the SAR has been established for all synthesized analogs. To study the mechanism of action, kinetic studies were performed. Molecular docking studies were carried out for potent analogs, which confirmed the binding interactions between ligands and the active site of the enzyme. The structures of all compounds were confirmed using NMR and HR-EIMS analyses.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145133"},"PeriodicalIF":4.7,"publicationDate":"2025-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-22DOI: 10.1016/j.molstruc.2025.145140
Jie Zhou, Youzhen Zhang, Huali Cui, Xinyue Xu, Xiaoli Chen, Hua Yang, Jijiang Wang
Two novel zinc coordination polymers, namely [Zn(zgt)(1,10-phen)]n (1) and {[Zn(zgt)(2,2′-bipy)(H2O)]·H2O}n (2), were designed and synthesized via a solvothermal method using 5-methoxyisophthalic acid (H2zgt) as the main ligand, with 1,10-phenanthroline (1,10-phen) and 2,2′-bipyridine (2,2′-bipy) as auxiliary ligands. Structural analysis revealed that 1 is a 1D zigzag chain, in which adjacent Zn1 centers are connected by zgt2- ligands. 2 also displays a 1D chain structure, and adjacent chains further expand into a 2D supramolecular network through hydrogen bonding. Both CPs serve as dual-functional fluorescent sensors for the rapid and highly sensitive detection of various nitroaromatic compounds and pesticides in aqueous solution. 1 exhibited detection limits of 25.8 nM for 2,4,6-trinitrophenol (TNP) and 26.5 nM for fluazinam (Flu). Similarly, 2 demonstrated high sensitivity with detection limits of 15.7 nM for p-nitrobenzoic acid (PNBA) and 32.3 nM for fluazinam (Flu). Furthermore, the quenching mechanism was elucidated in detail, providing critical insights into the sensing behavior. This study not only presents sensor materials but also offers an approach for multi-analyte detection.
{"title":"Synthesis, structure, and highly sensitive fluorescence sensing properties of multi-responsive Zn-based coordination polymers","authors":"Jie Zhou, Youzhen Zhang, Huali Cui, Xinyue Xu, Xiaoli Chen, Hua Yang, Jijiang Wang","doi":"10.1016/j.molstruc.2025.145140","DOIUrl":"10.1016/j.molstruc.2025.145140","url":null,"abstract":"<div><div>Two novel zinc coordination polymers, namely [Zn(zgt)(1,10-phen)]<sub>n</sub> (1) and {[Zn(zgt)(2,2′-bipy)(H<sub>2</sub>O)]·H<sub>2</sub>O}<sub>n</sub> (2), were designed and synthesized via a solvothermal method using 5-methoxyisophthalic acid (H<sub>2</sub>zgt) as the main ligand, with 1,10-phenanthroline (1,10-phen) and 2,2′-bipyridine (2,2′-bipy) as auxiliary ligands. Structural analysis revealed that 1 is a 1D zigzag chain, in which adjacent Zn1 centers are connected by zgt<sup>2-</sup> ligands. 2 also displays a 1D chain structure, and adjacent chains further expand into a 2D supramolecular network through hydrogen bonding. Both CPs serve as dual-functional fluorescent sensors for the rapid and highly sensitive detection of various nitroaromatic compounds and pesticides in aqueous solution. 1 exhibited detection limits of 25.8 nM for 2,4,6-trinitrophenol (TNP) and 26.5 nM for fluazinam (Flu). Similarly, 2 demonstrated high sensitivity with detection limits of 15.7 nM for p-nitrobenzoic acid (PNBA) and 32.3 nM for fluazinam (Flu). Furthermore, the quenching mechanism was elucidated in detail, providing critical insights into the sensing behavior. This study not only presents sensor materials but also offers an approach for multi-analyte detection.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145140"},"PeriodicalIF":4.7,"publicationDate":"2025-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838735","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-22DOI: 10.1016/j.molstruc.2025.145132
Yasmin M. Syam, Somaia S. Abd El-Karim, Aisha A.K. Al-Ashmawy, Hanan F. Aly, Eman A. Younis, Manal M. Anwar
Diabetes mellitus type 2 (T2DM) poses a significant public health challenge worldwide. Dipeptidyl peptidase-4 (DPP-4) is acknowledged as a prominent and safe target for the treatment of T2DM. In this context, a new series of derivatives was developed, featuring 2,4-dioxo-1,2,3,4-tetrahydroquinazoline linked with various substituted carbothioamide side chains and thiazoline ring systems, connected via hydrazono-ethyl-phenyl sulfonamide (compounds 3–10a-c). All new quinazolinones were evaluated for their ability to scavenge DPPH radicals. Compounds 3, 4a, 8c, 10b, and 10c exhibited promising antioxidant activity compared to vitamin C, with percentage ranges of 92.59 ± 4.76 % to 66.67 ± 2.76 %, while vitamin C demonstrated an activity of 89.00 ± 0.82 %. Furthermore, the compounds showed the most potent antioxidant activity were assessed in vivo for their antidiabetic properties using streptozotocin-induced diabetic rat models, with sitagliptin serving as the reference drug. Compounds 3, 4a, and 10b showed the most significant improvement in blood glucose levels compared to sitagliptin, achieving percentages of 246.60 %, 239.81 %, 229.13 %, and 238.83 %, respectively. In vitro assays for DPP-4 and DPP-8/9 were performed for compounds 3, 4a, and 10b, revealing substantial suppression activity and selectivity for DPP-4 over DPP-8 and DPP-9 when compared to sitagliptin, with IC50 values of 3.78 ± 0.15, 0.32 ± 0.01, 1.40 ± 0.06 and 0.199 ± 0.007 µM, respectively. Virtual screening of pharmacokinetic properties indicated a promising safety profile across various organs and suggested the oral bioavailability of compounds 3 and 4a. In silico docking simulations were conducted to elucidate the binding interactions of compounds 3, 4a, and 10b with DPP-4.
{"title":"Development and in silico study of a new class of quinazolinone-sulfonamides as antioxidant and anti-diabetic agents with potential DPP-4 inhibitory activity","authors":"Yasmin M. Syam, Somaia S. Abd El-Karim, Aisha A.K. Al-Ashmawy, Hanan F. Aly, Eman A. Younis, Manal M. Anwar","doi":"10.1016/j.molstruc.2025.145132","DOIUrl":"10.1016/j.molstruc.2025.145132","url":null,"abstract":"<div><div>Diabetes mellitus type 2 (T2DM) poses a significant public health challenge worldwide. Dipeptidyl peptidase-4 (DPP-4) is acknowledged as a prominent and safe target for the treatment of T2DM. In this context, a new series of derivatives was developed, featuring 2,4-dioxo-1,2,3,4-tetrahydroquinazoline linked with various substituted carbothioamide side chains and thiazoline ring systems, connected via hydrazono-ethyl-phenyl sulfonamide (compounds <strong>3</strong>–<strong>10a-c</strong>). All new quinazolinones were evaluated for their ability to scavenge DPPH radicals. Compounds <strong>3, 4a, 8c, 10b</strong>, and <strong>10c</strong> exhibited promising antioxidant activity compared to vitamin C, with percentage ranges of 92.59 ± 4.76 % to 66.67 ± 2.76 %, while vitamin C demonstrated an activity of 89.00 ± 0.82 %. Furthermore, the compounds showed the most potent antioxidant activity were assessed <em>in vivo</em> for their antidiabetic properties using streptozotocin-induced diabetic rat models, with sitagliptin serving as the reference drug. Compounds <strong>3, 4a</strong>, and <strong>10b</strong> showed the most significant improvement in blood glucose levels compared to sitagliptin, achieving percentages of 246.60 %, 239.81 %, 229.13 %, and 238.83 %, respectively. <em>In vitro</em> assays for DPP-4 and DPP-8/9 were performed for compounds <strong>3, 4a</strong>, and <strong>10b</strong>, revealing substantial suppression activity and selectivity for DPP-4 over DPP-8 and DPP-9 when compared to sitagliptin, with IC<sub>50</sub> values of 3.78 ± 0.15, 0.32 ± 0.01, 1.40 ± 0.06 and 0.199 ± 0.007 µM, respectively. Virtual screening of pharmacokinetic properties indicated a promising safety profile across various organs and suggested the oral bioavailability of compounds <strong>3</strong> and <strong>4a</strong>. <em>In silico</em> docking simulations were conducted to elucidate the binding interactions of compounds <strong>3, 4a</strong>, and <strong>10b</strong> with DPP-4.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145132"},"PeriodicalIF":4.7,"publicationDate":"2025-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881662","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Herein, we report the synthesis, complete structural characterization including spectroscopic and computational analyses, and in vitro anticancer efficacy assessment of three Ru(II) complexes against cervical carcinoma (SiHa) cell lines. Various spectroscopic techniques such as FTIR, 1H NMR, 13C NMR, 19F NMR and ESI-LCMS mass spectrometry were used to thoroughly characterize the synthesized ligands and the complexes. Density Functional Theory (DFT) calculations provided insights into their optimized geometry and electronic parameters, which were consistent with experimental observations. The cytotoxicity of three Ru(II) complexes was evaluated against SiHa and normal fibroblast (3T3-L1) cells using MTT assays at concentrations of 10–100 µg/mL for 24–72 h, with 20 µg/mL used for detailed temporal evaluation. All complexes showed strong, dose and time dependent cytotoxicity, reducing SiHa cell viability to 24 ± 4%, 23 ± 6%, and 33 ± 5% respectively for complex 1, 2 and 3 after 72 h, while maintaining >90% viability in fibroblasts. The IC₅₀ values for complex 1, 2 and 3 (8.7 ± 2.5, 8.4 ± 2.3, and 7.8 ± 1.5 µg/mL) confirmed high potency and selectivity. Acridine orange and ethidium bromide (AO/EB) staining indicated apoptosis as the main cell death pathway, supported by morphological changes such as membrane blebbing and rounding. The DNA binding studies reveal that all the complexes have strong affinity toward DNA and interacted through intercalation mode. These findings highlight the complexes as selective and promising anticancer agents.
{"title":"Anticancer potential of Ru(II) Schiff base complexes derived from picolinaldehyde and pyrazolyl amines: structural characterization and selective cytotoxicity toward SiHa cells","authors":"Debasis Bhunya , Riya Datta , Swapan Maity , Tithi Maity , Bidhan Chandra Samanta","doi":"10.1016/j.molstruc.2025.145138","DOIUrl":"10.1016/j.molstruc.2025.145138","url":null,"abstract":"<div><div>Herein, we report the synthesis, complete structural characterization including spectroscopic and computational analyses, and in vitro anticancer efficacy assessment of three Ru(II) complexes against cervical carcinoma (SiHa) cell lines. Various spectroscopic techniques such as FTIR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, <sup>19</sup>F NMR and ESI-LCMS mass spectrometry were used to thoroughly characterize the synthesized ligands and the complexes. Density Functional Theory (DFT) calculations provided insights into their optimized geometry and electronic parameters, which were consistent with experimental observations. The cytotoxicity of three Ru(II) complexes was evaluated against SiHa and normal fibroblast (3T3-L1) cells using MTT assays at concentrations of 10–100 µg/mL for 24–72 h, with 20 µg/mL used for detailed temporal evaluation. All complexes showed strong, dose and time dependent cytotoxicity, reducing SiHa cell viability to 24 ± 4%, 23 ± 6%, and 33 ± 5% respectively for complex 1, 2 and 3 after 72 h, while maintaining >90% viability in fibroblasts. The IC₅₀ values for complex 1, 2 and 3 (8.7 ± 2.5, 8.4 ± 2.3, and 7.8 ± 1.5 µg/mL) confirmed high potency and selectivity. Acridine orange and ethidium bromide (AO/EB) staining indicated apoptosis as the main cell death pathway, supported by morphological changes such as membrane blebbing and rounding. The DNA binding studies reveal that all the complexes have strong affinity toward DNA and interacted through intercalation mode. These findings highlight the complexes as selective and promising anticancer agents.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145138"},"PeriodicalIF":4.7,"publicationDate":"2025-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145882104","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-22DOI: 10.1016/j.molstruc.2025.145110
Kai Di , Lili Sui , Liang Ma , Qiang Zheng , Peng Jiang
This research focuses on mitigating neuroinflammation mediated by the COX-2 enzyme through the design and synthesis of novel pyrrole-derived oxadiazole-based sulfonamide analogues (1–10). The structural elucidation of the synthesized molecules was achieved using 1H NMR, 13C NMR, and HREI-MS analyses. Biological evaluation demonstrated that all compounds exhibited good to excellent anti-inflammatory activity, with analogue 3 showing superior potency (IC₅₀ = 4.30 ± 0.10 µM) compared to the reference drug, celecoxib (IC₅₀ = 8.50 ± 0.10 µM). The enhanced activity of analogue 3 is likely attributed to the presence of three hydroxyl substituents, which promote strong hydrogen bonding interactions while maintaining the same core scaffold as other derivatives. Enzyme kinetics studies further validated the therapeutic potential of the synthesized compounds. Computational investigations, including molecular docking, pharmacophore modeling, and molecular dynamics simulations, provided deeper insights into the binding affinity, conformational stability, and pharmacophoric characteristics of these analogues. Additionally, ADMET and toxicity radar analyses confirmed their favorable pharmacokinetic behavior and safety profiles. Collectively, these findings highlight the promising anti-inflammatory efficacy of the newly synthesized compounds, suggesting their potential as safe and effective therapeutic candidates for managing neuroinflammatory disorders.
{"title":"Oxadiazole-based COX-2 inhibitors: Synthetic development, computational insight and biological evaluation for orthopedic therapeutics","authors":"Kai Di , Lili Sui , Liang Ma , Qiang Zheng , Peng Jiang","doi":"10.1016/j.molstruc.2025.145110","DOIUrl":"10.1016/j.molstruc.2025.145110","url":null,"abstract":"<div><div>This research focuses on mitigating neuroinflammation mediated by the COX-2 enzyme through the design and synthesis of novel pyrrole-derived oxadiazole-based sulfonamide analogues (1–10). The structural elucidation of the synthesized molecules was achieved using <sup>1</sup>H NMR, <sup>13</sup>C NMR, and HREI-MS analyses. Biological evaluation demonstrated that all compounds exhibited good to excellent anti-inflammatory activity, with analogue 3 showing superior potency (IC₅₀ = 4.30 ± 0.10 µM) compared to the reference drug, celecoxib (IC₅₀ = 8.50 ± 0.10 µM). The enhanced activity of analogue 3 is likely attributed to the presence of three hydroxyl substituents, which promote strong hydrogen bonding interactions while maintaining the same core scaffold as other derivatives. Enzyme kinetics studies further validated the therapeutic potential of the synthesized compounds. Computational investigations, including molecular docking, pharmacophore modeling, and molecular dynamics simulations, provided deeper insights into the binding affinity, conformational stability, and pharmacophoric characteristics of these analogues. Additionally, ADMET and toxicity radar analyses confirmed their favorable pharmacokinetic behavior and safety profiles. Collectively, these findings highlight the promising anti-inflammatory efficacy of the newly synthesized compounds, suggesting their potential as safe and effective therapeutic candidates for managing neuroinflammatory disorders.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145110"},"PeriodicalIF":4.7,"publicationDate":"2025-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Three Zn(II)/Cd(II)-based complexes {[Zn2(L)2Cl2]·2H2O}n (1), {[Cd(L)(HCOO)]·H2O}n (2) and {[Zn(L)2(H2O)4]·6H2O}n (3) (where HL=4-(1H-imidazo[4,5-c]pyridin-2-yl)benzoic acid]) was synthesized that exhibits sensing and adsorption capability simultaneously. Single crystal X-ray diffraction analysis revealed that 1 and 3 possess a zero-dimensional structure, while 2 showed a two-dimensional coordination network. The fluorescence studies displayed the highly selective, sensitive and reusable behavior of 1-3 towards Fe3+ ions through the “turn-off” fluorescence effect with a short response time. The detection limits of 1-3 for Fe3+ ions were 2.20 × 10-5 M, 3.14 × 10-6 M, and 7.27 × 10-5 M, respectively. The fluorescence sensing platform provides a convenient, rapid and effective method for the detection of Fe3+ in actual water samples. Furthermore, 2 was successfully applied for the adsorption removal of organic dyes (Malachite green and Congo red) with adsorption capacity of 980.4 and 645.2 mg·g-1, respectively. The adsorption isotherm and kinetics studies jointly revealed that the adsorption behavior belongs to chemical adsorption and monolayer adsorption. The study of adsorption mechanism showed that the adsorption process was synergistically affected by π-π interaction and hydrogen bond interaction.
{"title":"Three Zn(Ⅱ)/Cd(Ⅱ) complexes as “turn-off” fluorescent sensors for Fe3+ and selective adsorbents for organic dyes","authors":"Hao Bao, Chao Fang, Hao Zhang, Jian-Bo Huang, Lu-Lu Wang, Duo-Zhi Wang","doi":"10.1016/j.molstruc.2025.145135","DOIUrl":"10.1016/j.molstruc.2025.145135","url":null,"abstract":"<div><div>Three Zn(II)/Cd(II)-based complexes {[Zn<sub>2</sub>(<strong>L</strong>)<sub>2</sub>Cl<sub>2</sub>]·2H<sub>2</sub>O}<sub>n</sub> (<strong>1</strong>), {[Cd(<strong>L</strong>)(HCOO)]·H<sub>2</sub>O}<sub>n</sub> (<strong>2</strong>) and {[Zn(<strong>L</strong>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]·6H<sub>2</sub>O}<sub>n</sub> (<strong>3</strong>) (where H<strong>L</strong>=4<em>-</em>(1<em>H-</em>imidazo[4,5<em>-c</em>]pyridin<em>-</em>2<em>-</em>yl)benzoic acid]) was synthesized that exhibits sensing and adsorption capability simultaneously. Single crystal X-ray diffraction analysis revealed that <strong>1</strong> and <strong>3</strong> possess a zero-dimensional structure, while <strong>2</strong> showed a two-dimensional coordination network. The fluorescence studies displayed the highly selective, sensitive and reusable behavior of <strong>1-3</strong> towards Fe<sup>3+</sup> ions through the “turn-off” fluorescence effect with a short response time. The detection limits of <strong>1-3</strong> for Fe<sup>3+</sup> ions were 2.20 × 10<sup>-5</sup> M, 3.14 × 10<sup>-6</sup> M, and 7.27 × 10<sup>-5</sup> M, respectively. The fluorescence sensing platform provides a convenient, rapid and effective method for the detection of Fe<sup>3+</sup> in actual water samples. Furthermore, <strong>2</strong> was successfully applied for the adsorption removal of organic dyes (Malachite green and Congo red) with adsorption capacity of 980.4 and 645.2 mg·g<em><sup>-</sup></em><sup>1</sup>, respectively. The adsorption isotherm and kinetics studies jointly revealed that the adsorption behavior belongs to chemical adsorption and monolayer adsorption. The study of adsorption mechanism showed that the adsorption process was synergistically affected by π-π interaction and hydrogen bond interaction.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145135"},"PeriodicalIF":4.7,"publicationDate":"2025-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838572","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-22DOI: 10.1016/j.molstruc.2025.145128
Muhammad Khan , Xiaohui Sun , Muhammad Shafi , Inas A. Ahmed , Naveed Ahmad , Faisal Attique , Zijun Dong , Feng Wang , Helong Song , Zhihao Han
Zinc oxide nanoparticles (ZnO NPs) and nanodiamonds (NDs) have become well-known as high-performance additives to improve polymer composites. This research focuses on understanding the synergetic effects of ZnO NPs and FNDs inside an epoxy matrix and assessing their effects on mechanical, thermal, photocatalytic and Surface-Enhanced Raman Scattering (SERS) characteristics. The use of ZnO and FNDs significantly enhanced the nanoparticle dispersion and interfacial bonding, which led to significant improvements in properties. The 3 % epoxy/ZnO+FND composite showed outstanding mechanical properties with compressive strength of 98.7 MPa, flexural strength of 76.3 MPa, fracture toughness of 0.98 MPa·m1/2, and elongation at break of 47 %. Thermal analysis showed a significant rise in the glass transition temperature (Tg ≈ 98 °C) and thermal conductivity (0.76 W/m.K). SEM, FTIR and XRD were used to confirm the successful synthesis of the NPs and integration with the surface modification effects. Photocatalytic study showed that the composites with higher NPs concentrations showed good degradation of methyl orange (MO) dye under UV irradiation. The SERS activity of epoxy/ZnO+FND substrates was determined using Rhodamine 6 G (R6G), malachite green (MG), and adenosine, resulting in high stability and a low detection limit of about 10−12 M. The nanostructures also showed self-cleaning capability due to the visible cycles without significant performance loss. The results suggest the hybrid epoxy/ZnO+FND composites can be used as a strong bifunctional system that provides high-performance photocatalysis combined with high sensitivity of SERS detection. Such performance shows their potential for high-end applications in sensing and environmental remediation techniques. photocatalytic degradation of R6G, MG and adenosine by LED, enabling multiple reusability.
{"title":"Surface engineered ZnO and functionalized nanodiamond epoxy composites for enhanced mechanical, photocatalysis, and SERS applications","authors":"Muhammad Khan , Xiaohui Sun , Muhammad Shafi , Inas A. Ahmed , Naveed Ahmad , Faisal Attique , Zijun Dong , Feng Wang , Helong Song , Zhihao Han","doi":"10.1016/j.molstruc.2025.145128","DOIUrl":"10.1016/j.molstruc.2025.145128","url":null,"abstract":"<div><div>Zinc oxide nanoparticles (ZnO NPs) and nanodiamonds (NDs) have become well-known as high-performance additives to improve polymer composites. This research focuses on understanding the synergetic effects of ZnO NPs and FNDs inside an epoxy matrix and assessing their effects on mechanical, thermal, photocatalytic and Surface-Enhanced Raman Scattering (SERS) characteristics. The use of ZnO and FNDs significantly enhanced the nanoparticle dispersion and interfacial bonding, which led to significant improvements in properties. The 3 % epoxy/ZnO+FND composite showed outstanding mechanical properties with compressive strength of 98.7 MPa, flexural strength of 76.3 MPa, fracture toughness of 0.98 MPa·m<sup>1/2</sup>, and elongation at break of 47 %. Thermal analysis showed a significant rise in the glass transition temperature (Tg ≈ 98 °C) and thermal conductivity (0.76 W/m<strong><sup>.</sup></strong>K). SEM, FTIR and XRD were used to confirm the successful synthesis of the NPs and integration with the surface modification effects. Photocatalytic study showed that the composites with higher NPs concentrations showed good degradation of methyl orange (MO) dye under UV irradiation. The SERS activity of epoxy/ZnO+FND substrates was determined using Rhodamine 6 G (R6G), malachite green (MG), and adenosine, resulting in high stability and a low detection limit of about 10<sup>−12</sup> M. The nanostructures also showed self-cleaning capability due to the visible cycles without significant performance loss. The results suggest the hybrid epoxy/ZnO+FND composites can be used as a strong bifunctional system that provides high-performance photocatalysis combined with high sensitivity of SERS detection. Such performance shows their potential for high-end applications in sensing and environmental remediation techniques. photocatalytic degradation of R6G, MG and adenosine by LED, enabling multiple reusability.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145128"},"PeriodicalIF":4.7,"publicationDate":"2025-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881254","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-21DOI: 10.1016/j.molstruc.2025.145109
Lingling Zhou , Yu Zhang , Junmei Liu , Ao Qu , Xingji Cao , Zhe Zhang , Xudong Yang
In this study, bright yellow fluorescent carbon dots (Y-CDs) with a high fluorescence quantum yield of 36.6% were successfully synthesized via microwave-assisted pyrolysis using 6-aminocaproic acid and o-phenylenediamine as raw materials. The morphology, structure, and optical properties of the as-prepared Y-CDs were systematically characterized by Fourier transform infrared spectroscopy, transmission electron microscopy, scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, ultraviolet-visible absorption spectroscopy, and fluorescence spectroscopy. It was found that hexavalent chromium ions (Cr(VI)) could significantly enhance the fluorescence intensity of the Y-CDs by 2–3 times, and a good linear response relationship (R² = 0.9964) was observed in the concentration range of 10–100 μM. Based on this phenomenon, a self-filling fluorescent marker pen detection device was innovatively developed, which not only improved the portability of detection but also expanded the practical application scenarios. The proposed method features rapid response, low cost, environmental friendliness, and good selectivity, offering a new solution for the on-site detection of Cr(VI) in environmental water and demonstrating significant application potential in the field of environmental monitoring.
{"title":"Bright yellow-emitting carbon dots via microwave-assisted synthesis for rapid on-site Cr(VI) monitoring in aquatic environments","authors":"Lingling Zhou , Yu Zhang , Junmei Liu , Ao Qu , Xingji Cao , Zhe Zhang , Xudong Yang","doi":"10.1016/j.molstruc.2025.145109","DOIUrl":"10.1016/j.molstruc.2025.145109","url":null,"abstract":"<div><div>In this study, bright yellow fluorescent carbon dots (Y-CDs) with a high fluorescence quantum yield of 36.6% were successfully synthesized via microwave-assisted pyrolysis using 6-aminocaproic acid and o-phenylenediamine as raw materials. The morphology, structure, and optical properties of the as-prepared Y-CDs were systematically characterized by Fourier transform infrared spectroscopy, transmission electron microscopy, scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, ultraviolet-visible absorption spectroscopy, and fluorescence spectroscopy. It was found that hexavalent chromium ions (Cr(VI)) could significantly enhance the fluorescence intensity of the Y-CDs by 2–3 times, and a good linear response relationship (R² = 0.9964) was observed in the concentration range of 10–100 μM. Based on this phenomenon, a self-filling fluorescent marker pen detection device was innovatively developed, which not only improved the portability of detection but also expanded the practical application scenarios. The proposed method features rapid response, low cost, environmental friendliness, and good selectivity, offering a new solution for the on-site detection of Cr(VI) in environmental water and demonstrating significant application potential in the field of environmental monitoring.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145109"},"PeriodicalIF":4.7,"publicationDate":"2025-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838578","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-21DOI: 10.1016/j.molstruc.2025.145131
Yinlin Lu , Wenfa Zhou , Xingzhi Wu , Honglin Shang , Jidong Jia , Junyi Yang , Yinglin Song
Designing functionalized molecular structures to modulate intramolecular charge transfer (ICT) characteristics plays a pivotal role in significantly enhancing the optical nonlinearity of pyrene-based chalcone derivatives. Building upon this foundation, we designed three molecular systems (X4, X2, and X1) featuring diethylaminophenyl groups via one-dimensional and two-dimensional (1D and 2D) extension of the chalcone backbone, simultaneously regulating pyrenyl charge density and π-π* transition intensity. Experimental assessment of 1D and 2D extended structures revealed distinct variations in optical nonlinearity. Broadband femtosecond Z-scan measurements (532-900 nm) and non-degenerate phase-object pump-probe (POPP) experiments demonstrated significantly enhanced nonlinear optical responses in X4 and X2 relative to X1, while key parameters including two-photon absorption cross-sections, excited-state absorption coefficients, and nonlinear refractive indices exhibited remarkable proximity between X4 and X2. From a charge transfer perspective, these observations can be rationalized by the saturation behavior of charge density on the central pyrene core with increasing numbers of electron-donating arms. This phenomenon is analogous to the finite volume of a container, wherein the saturated pyrene unit suppresses charge transfer, thereby limiting further enhancement of optical nonlinearity. These findings establish that while the 2D extended molecule system (X4) achieves greater absolute nonlinear enhancement, the 1D extended molecule system (X2) delivers a superior enhancement ratio per structural unit. This validates 1D extension as a highly efficient design strategy, providing valuable principles for optimizing pyrene-chalcone derivatives and related nonlinear optical materials.
{"title":"Broadband nonlinear optical enhanced by expanding charge transfer dimensionality in pyrene-based chalcone derivatives","authors":"Yinlin Lu , Wenfa Zhou , Xingzhi Wu , Honglin Shang , Jidong Jia , Junyi Yang , Yinglin Song","doi":"10.1016/j.molstruc.2025.145131","DOIUrl":"10.1016/j.molstruc.2025.145131","url":null,"abstract":"<div><div>Designing functionalized molecular structures to modulate intramolecular charge transfer (ICT) characteristics plays a pivotal role in significantly enhancing the optical nonlinearity of pyrene-based chalcone derivatives. Building upon this foundation, we designed three molecular systems (<strong>X4, X2</strong>, and <strong>X1</strong>) featuring diethylaminophenyl groups via one-dimensional and two-dimensional (1D and 2D) extension of the chalcone backbone, simultaneously regulating pyrenyl charge density and π-π* transition intensity. Experimental assessment of 1D and 2D extended structures revealed distinct variations in optical nonlinearity. Broadband femtosecond Z-scan measurements (532-900 nm) and non-degenerate phase-object pump-probe (POPP) experiments demonstrated significantly enhanced nonlinear optical responses in <strong>X4</strong> and <strong>X2</strong> relative to <strong>X1</strong>, while key parameters including two-photon absorption cross-sections, excited-state absorption coefficients, and nonlinear refractive indices exhibited remarkable proximity between <strong>X4</strong> and <strong>X2</strong>. From a charge transfer perspective, these observations can be rationalized by the saturation behavior of charge density on the central pyrene core with increasing numbers of electron-donating arms. This phenomenon is analogous to the finite volume of a container, wherein the saturated pyrene unit suppresses charge transfer, thereby limiting further enhancement of optical nonlinearity. These findings establish that while the 2D extended molecule system (<strong>X4</strong>) achieves greater absolute nonlinear enhancement, the 1D extended molecule system (<strong>X2</strong>) delivers a superior enhancement ratio per structural unit. This validates 1D extension as a highly efficient design strategy, providing valuable principles for optimizing pyrene-chalcone derivatives and related nonlinear optical materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145131"},"PeriodicalIF":4.7,"publicationDate":"2025-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881661","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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