Journal of Molecular Structure最新文献

{"title":"A comprehensive review of synthesis, characterization, single-crystal X-ray diffraction, and applications of transition metal complexes with tricyanomethane anions","authors":"Suman Hazra ,&nbsp;Dhrubajyoti Majumdar ,&nbsp;Dhiraj Das ,&nbsp;Sourav Roy ,&nbsp;Sudipta Dalai","doi":"10.1016/j.molstruc.2025.142992","DOIUrl":"10.1016/j.molstruc.2025.142992","url":null,"abstract":"<div><div>This review article showcases unrevealed N/O and N-donor Schiff bases (SBs) transition metal complexes with tricyanomethane anions (TCM), [C(CN)₃]^-, primarily focuses on their design, synthetic update, structural characterization, and applications. The increasing scientific focus on TCM complexes, owing to their diverse bridging attraction with metal ions (Mⁿ⁺) and numerous applications, underscores the importance of this review. Only those metal complexes with available X-ray crystal structures are considered for this review article. X-ray crystal structures were obtained from the Cambridge Crystallographic Data Centre (CCDC) and the Cambridge Structural Database (CSD). Elemental (CHN), conventional spectroscopy, SCXRD (single-crystal X-ray diffraction), TGA, PXRD, Fluorescence, and magnetic moment characterize the metal complexes. TCM complexes are growing in research interest due to their fascinating X-ray crystal structure and supramolecular chemistry originating from TCM's bridging propensity. Therefore, the review emphasizes the potential uses in multidimensional areas, including Photoluminescence/Fluorescence, thermal, and temperature variable magnetic moment. The review also searches for less explored research areas of applications covering complexes' biological aspects such as antibacterial, fungal, antifungal photodynamic therapy (APDT) and cytotoxicity, as well as high-profile DFT-based investigation. Meanwhile, the review examines the X-ray crystallographic in-depth novel supramolecular features unveiled in the literature. This article will inspire next-generation researchers to divulge the TCM complex's broad chemistry after tuning the spacer's active role in coordination chemistry.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142992"},"PeriodicalIF":4.0,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322830","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}

{"title":"Synthesis, X-ray crystallography, COSMO-RS, and molecular electronic property investigation of a novel N-alkyl-substituted 5-chloroisatin derivative","authors":"Abderrazzak El Moutaouakil Ala Allah ,&nbsp;Mouslim Messali ,&nbsp;Abdelaziz Sabik ,&nbsp;Benson M. Kariuki ,&nbsp;Han-seung Lee ,&nbsp;Abdullah Yahya Abdullah Alzahrani ,&nbsp;Hassane Lgaz ,&nbsp;Youssef Ramli","doi":"10.1016/j.molstruc.2025.142995","DOIUrl":"10.1016/j.molstruc.2025.142995","url":null,"abstract":"<div><div>A novel isatin derivative namely, 5‑chloro-1-pentylindoline-2,3‑dione was synthesized and thoroughly examined through a multi-technique approach encompassing single-crystal X-ray diffraction (XRD), density functional theory (DFT) computations, wavefunction-based topological analyses, and COSMO-RS solvation modeling. The XRD experiments confirmed the core indoline-2,3‑dione geometry, revealing a pentyl substituent in an <em>all-trans conformation</em>. DFT (B3LYP/6–311+G(d,p)) calculations closely reproduced these structural parameters, enabling deeper exploration of frontier molecular orbitals (FMOs), global reactivity descriptors, and molecular electrostatic potential (MESP). A Natural Bond Orbital (NBO) analysis revealed pronounced hyperconjugation and electron delocalization around the ring system and carbonyl moieties, while the Fukui functions indicated nucleophilic sites near the ring nitrogen and carbonyl oxygens, with electrophilic susceptibility at various ring carbons. The compound’s moderate first hyperpolarizability (β_tot​) suggested potential for second-order nonlinear optical responses. In addition, COSMO-RS (Conductor-like Screening Model for Real Solvents) simulations in water, ethanol, and DMSO highlighted stable solvation energies and a significant hydrogen-bond acceptor capacity at the carbonyl sites. Overall, this integrated study underscores how alkylation modulates the structural, electronic, and solvation characteristics of isatin-based scaffolds, paving the way for further functional or therapeutic applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142995"},"PeriodicalIF":4.0,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297759","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}

{"title":"Structural characterization and ecological evaluation of natural clay mixtures for the removal of heavy metals (Cu(II), Co(II), and Zn(II)) from aqueous solutions: experimental study combined with RSM process optimization","authors":"Imane Houmia ,&nbsp;Meriem Fardioui ,&nbsp;Abdelhay El Amri ,&nbsp;Basma Houmia ,&nbsp;Najwa Kaibous ,&nbsp;Khadija Bazhar ,&nbsp;Othmane Hammani ,&nbsp;Mohamed Reda Arhoutane ,&nbsp;Taoufiq Guedira","doi":"10.1016/j.molstruc.2025.142917","DOIUrl":"10.1016/j.molstruc.2025.142917","url":null,"abstract":"<div><div>This study presents an eco-friendly strategy for removing Cu(II), Co(II), and Zn(II) ions from aqueous solutions using a natural clay mixture (KM-IQ), composed of kaolinite, montmorillonite, illite, chlorite, and quartz. Structural characterization of KM-IQ was performed using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM), confirming the crystalline phases, functional groups, and porous texture favorable for adsorption. Elemental composition and distribution are analyzed by X-ray fluorescence (XRF), energy-dispersive X-ray spectroscopy (EDS), and elemental mapping. Post-adsorption SEM-EDS mapping revealed significant retention of metal ions on the surface. Batch adsorption experiments showed that the kinetic data fit the pseudo-second-order model, while equilibrium data followed the Langmuir isotherm, indicating monolayer chemisorption. Maximum adsorption capacities are 131.66 mg/g for Zn(II), 130.91 mg/g for Co(II), and 98.15 mg/g for Cu(II). The adsorbent exhibited notable selectivity towards divalent metal ions, with preferential retention of Zn(II) and Co(II). Regeneration studies with HNO₃ demonstrated good reusability over successive cycles. Response Surface Methodology (RSM) is employed for process optimization, yielding high predictive accuracy (R² &gt; 0.93). These findings confirm that KM-IQ is a structurally rich, selective, low-cost, and sustainable adsorbent for the efficient treatment of heavy-metal-contaminated water.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142917"},"PeriodicalIF":4.0,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270639","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}

{"title":"p-cresol quantum-classical photodynamics, photostatic UV, IR and Raman spectra","authors":"Vladimir Pomogaev ,&nbsp;Elena Bocharnikova ,&nbsp;Pavel Avramov ,&nbsp;Olga Tchaikovskaya","doi":"10.1016/j.molstruc.2025.142986","DOIUrl":"10.1016/j.molstruc.2025.142986","url":null,"abstract":"<div><div>A joint theoretical and experimental study of photoinduced physicochemical and thermodynamic properties of p-cresol was performed using conventional quantum-mechanical approaches and hybrid quantum-classical methodologies combined with the experimental optical absorption and fluorescent spectroscopy. The CCSD, CC2, MP2 and DFT methods as well as the EoM-CCSD, ADC(2)-MP2 and TD-DFT extensions to electron excitations were involved for optimizations and vertical electron transitions in the isolated p-cresol molecule and continuum implicit solvent model. The absorption and fluorescence spectra of the p-cresol in water were measured experimentally to be used as a reference. Static optical spectra were obtained as the statistically averaged electronic states of instantaneous vibrational conformers fluctuating on quantum-classical molecular dynamical trajectories due to combinations of classical forces with quantum gradient and embedding electrostatic potential fitting with point atomic charges. The excited dissipative crossing potential energy surfaces were defined through conical intersection searches and non-adiabatic molecular dynamics simulations using mixed-reference spin-flip with trajectory surface hopping for photodynamic propagation. Conical intersection points were considered for direct transitions from the lowest excited state to the ground state, as well as for two-stage transitions from the second excited state through a lower-lying level to the unexcited electronic structure. The electronic types of excited states at their intersections and key points on photodynamic trajectories were revealed using electron density differences and Dyson’s molecular orbitals based on the extended Koopmans' theorem, whereas canonical molecular orbitals were applied for conventional quantum-mechanical methods. Swift O-H deprotonation through the |π→<span><math><msubsup><mi>σ</mi><mrow><mtext>OH</mtext></mrow><mo>*</mo></msubsup></math></span>〉 transition was demonstrated using both conical intersection and photodynamic simulations.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142986"},"PeriodicalIF":4.0,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297760","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}

{"title":"Development and antibacterial evaluation of oxazolidinone derivatives with a substituted N-methylglycyl C-ring moiety","authors":"Maxwell Ampomah-Wireko ,&nbsp;Ye Qu ,&nbsp;Daran Li ,&nbsp;Yuequan Wu ,&nbsp;Ruirui Li ,&nbsp;Yuanbo Li ,&nbsp;Hongtao Kong ,&nbsp;Zhi-Hao Li ,&nbsp;Ya-Na Wang ,&nbsp;En Zhang","doi":"10.1016/j.molstruc.2025.142994","DOIUrl":"10.1016/j.molstruc.2025.142994","url":null,"abstract":"<div><div>Multidrug-resistant bacterial infections have now become a serious problem in anti-infective therapy and continue to pose a major threat to public health with high morbidity and mortality, necessitating the need for the development new type antibacterial agents with high efficacy and low tendency to induce drug-resistance. In this study, a series of novel oxazolidinone compounds containing substituted <em>N</em>-methylglycyl C-ring units were designed and synthesized using a scaffold hopping strategy with ranbezolid as the core structure. Compounds <strong>10c, 10d</strong>, and <strong>10e</strong> were identified as potent compounds with MICs of 2–8 μg/mL against <em>E. faecalis</em> and <em>S. aureus</em>. Selected compounds <strong>10c</strong> and <strong>10e</strong> demonstrated low cytotoxic activity, high stability in mammalian bodily fluids, and a longer post-antibiotic effect (PAE). Furthermore, these compounds exhibited good bacterial biofilm disruption capabilities, minimal resistance frequency, and rapid bactericidal effects. Mechanistic studies revealed that compounds <strong>10c</strong> and <strong>10e</strong> exerted their inhibitory effects by disrupting glutathione (GSH)/reactive oxygen species (ROS) homeostasis, thereby increasing oxidative stress through ROS accumulation, leading to bacterial membrane damage, resulting in nucleic acid leakage and bacterial death. These results provide valuable insights into the functions of oxazolidinone antibiotics by the exploitation of substituted <em>N</em>-methylglycyl C-ring moiety for the development of novel oxazolidinone antibacterial agents.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142994"},"PeriodicalIF":4.0,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322825","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}

{"title":"Remote substituents effect on the valence and magnetic behavior in mononuclear cobalt complexes","authors":"Tong-Kai Luo ,&nbsp;Qian-Cheng Luo ,&nbsp;Chen Cao ,&nbsp;Zhao-Bo Hu ,&nbsp;Xiang Zhong ,&nbsp;Yan Peng ,&nbsp;Zhi-Gang Niu ,&nbsp;Yan-Zhen Zheng ,&nbsp;Sui-Jun Liu ,&nbsp;He-Rui Wen","doi":"10.1016/j.molstruc.2025.142997","DOIUrl":"10.1016/j.molstruc.2025.142997","url":null,"abstract":"<div><div>Four Co(Ⅱ/Ⅲ) mononuclear complexes [Co^Ⅲ(H₂L1)](NO₃)·H₂O <strong>(1)</strong>, [Co^Ⅲ(H₂L2)](NO₃) <strong>(2)</strong>, [Co^II(H₂L3)] <strong>(3)</strong>, [Co^II(H₂L4)] <strong>(4)</strong> (H₂L = <em>N,N’</em>-bis(2‑hydroxy-5-methylbenzyl)-1,4-bis(3-iminopropyl)-piperazine, H₂L2 = <em>N,N’</em>-bis[(2-hydroxybenzilideneamino)-propyl]-piperazine, H₂L3 = <em>N,N’</em>-bis(2‑hydroxy-5-bromobenzyl)-1,4-bis(3-iminopropyl)-piperazine, H₂L4 = <em>N,N’</em>-bis(2‑hydroxy-5-nitrobenzyl)-1,4-bis(3-iminopropyl)-piperazine) based on hexadentate Schiff base ligands were synthesized and charactered. Influenced by the electron-donating Me and H groups, the paramagnetic Co(II) ions in <strong>1</strong> and <strong>2</strong> become diamagnetic Co(Ⅲ) ions, forming a six-coordinate octahedral coordination geometry. For complexes <strong>3</strong> and <strong>4</strong>, the Co(Ⅱ) ions remain the same because of the electron-withdrawing Br and NO₂ groups, forming a trigonal prismatic coordination geometry. Magnetic studies show that <strong>3</strong> is a field-induced SMM and <strong>4</strong> is a zero field SMM, which proves that the remote substituents have an important effect on the oxidation states of cobalt ion and the magnetic properties of the system. <em>Ab initio</em> calculations indicate that complexes <strong>3</strong> and <strong>4</strong> possess similar axial magnetic anisotropy parameters. However, complex <strong>3</strong> represents much stronger rhombicity, which can be ignored in <strong>4</strong>. Moreover, the transition magnetic moment within the ground KD of <strong>3</strong> is much higher for <strong>3</strong> compared to <strong>4</strong>, suggesting more significant QTM process in <strong>3</strong>, which is consistent with no peaks in ac susceptibility measurement under zero dc magnetic field. For complex <strong>4</strong>, when the intermolecular antiferromagnetic exchange was considered through the mean-field approximation, the better agreement between calculated and experimental plots were obtained. This result further proves their existing significant magnetic anisotropy and the reliability of these parameters.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142997"},"PeriodicalIF":4.0,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322833","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}

{"title":"Hexokinase 2 inhibition study of lonidamine-tacrine/quinazoline hybrids: Design, synthesis, molecular docking, and dynamics simulations","authors":"Raveendra Madhukar Bhat ,&nbsp;Vijayarani Potluri ,&nbsp;Bhavita Kattula ,&nbsp;Venkatraman Hegde ,&nbsp;Mohamed F AlAjmi ,&nbsp;Mohammad Rizwan Alam ,&nbsp;Pragati K. Prasad ,&nbsp;Rangappa S. Keri","doi":"10.1016/j.molstruc.2025.142996","DOIUrl":"10.1016/j.molstruc.2025.142996","url":null,"abstract":"<div><div>Glycolysis inhibition is known as a therapeutic method for cancer therapy. Hexokinase 2 (HK2) is the rate-limiting enzyme, catalyzing the critical process of glucose phosphorylation for later use in glycolysis and other signaling pathways. Positive HK2 expression often supports cancer cell survival while systemic deletion or inhibition of HK2 has shown to hinder tumor growth. Herein, we have employed a structure-based approach, designed and synthesized conjugates of Lonidamine (LND), a known HK2 inhibitor, and evaluated their HK2 enzyme inhibitory activity. In particular, the LND-tacrine and LND-quinazoline conjugates connected through amide linkages of different linker lengths have been explored as potent HK2 inhibitors <em>in vitro</em>. The hit molecules have been identified in the study that inhibit HK2 at sub-micromolar concentrations working better than the parent LND molecule. These molecules have shown selective cytotoxicity against cancerous HepG2 cells than the non-malignant HEK cells. Additionally, some of these conjugates have acted as PROTACs/degraders that have shown dose dependent, systematic degradation of HK2 in HepG2 cells. Hence, for the first time tacrine and quinazoline motifs have been explored as degraders. These findings have been backed by docking and simulation study.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142996"},"PeriodicalIF":4.0,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322884","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}

{"title":"Bifunctional complexes based on photosensitizers and chrysin enhance the anti-tumor effects of photodynamic therapy","authors":"Mingfa Xie,&nbsp;Shijie Yuan,&nbsp;Guangsong Li,&nbsp;Hongjian Peng","doi":"10.1016/j.molstruc.2025.142964","DOIUrl":"10.1016/j.molstruc.2025.142964","url":null,"abstract":"<div><div>The conjugate and nano drugs based on PPA and chrysin are designed and prepared for photodynamic therapy in anti-tumor. To compare the photodynamic activity of two different forms of photosensitizers combined with chemotherapeutic drugs against melanoma B16 cells in vitro and tumor enrichment ability in a breast cancer 4T1 tumor-bearing mouse model. Although nanodrugs have the advantage of excellent aqueous dispersion, the disordered, misaligned stacking between PPA and chrysin weakens their tumor-targeting ability. However, compared to the nano-drug PPA@Chrysin, the bifunctional conjugate PPA-Chrysin not only reduces the dark toxicity of photosensitizer but also enhances the PDT treatment effect via the synergistic effect of chemotherapy at a therapeutic concentration of 0.19 µmol/L. In addition, as a new photosensitizer, PPA-Chrysin retains the tumor-targeting enrichment ability of porphyrins and has excellent photophysical properties, including a fluorescence lifetime of 5.80 ns, a fluorescence quantum yield of 41.4 %, and a singlet oxygen yield of 35.6 %.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142964"},"PeriodicalIF":4.0,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297761","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}

{"title":"Physicochemical studies of asarylaldehyde crosslinked type-I collagen fibrils","authors":"Kuntala Banerjee ,&nbsp;Sreesaila S ,&nbsp;T Hemalatha ,&nbsp;N. Nishad Fathima","doi":"10.1016/j.molstruc.2025.142972","DOIUrl":"10.1016/j.molstruc.2025.142972","url":null,"abstract":"<div><div>The self-assembly of collagen in vitro differs from in vivo mainly in packing densities, mechanical strength, diameter and porosity depending on pH and temperature<em>.</em> The use of collagen in biomedical and pharmaceutical industry necessitates the need for tuned-assembly of collagen and understanding the mechanical and chemical properties of the tuned collagen-fibrils. In this study, we have focused on non-toxic crosslinking of collagen by introducing asarylaldehyde, a compound found in carrot seed, into the fibrillation process of type-I collagen and explored the mechanical and chemical properties of that tuned assembly. Upon interaction of collagen with asarylaldehyde, the fibrillisation process accelerated and showed highest rate of fibril formation at 1:100 molar-ratio. The tuned assembly shows thixotropy and LVR is increased up to 1:25 molar-ratio compared to native fibrils. The fibril diameter is increased and D-periodicity is decreased for 1:100 molar-ratio as observed through SEM images. The negative Gibbs free energy and binding constant values confirm there is a strong binding attraction between tropocollagen and the asarylaldehyde molecule. MTT assay and fluorescence staining displayed the biocompatible nature of the prepared scaffold. The known cell proliferation as well as bone metabolism properties of asarylaldehyde may value-add the prepared scaffold for tissue engineering applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142972"},"PeriodicalIF":4.0,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144335842","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}

{"title":"Synthesis and CO2 photocatalytic reduction of heterometallic one-dimensional titanium-based coordination polymers","authors":"Yuanyuan Zhang ,&nbsp;Yaomei Fu ,&nbsp;Xiaoyan Gu ,&nbsp;Liang Zhao ,&nbsp;Junning Kou ,&nbsp;Chao Qin","doi":"10.1016/j.molstruc.2025.142978","DOIUrl":"10.1016/j.molstruc.2025.142978","url":null,"abstract":"<div><div>Four new transition metal doped one-dimensional titanium-based coordination polymers, [Ti₂L₂M(phen)] (<em>M</em> = Co²⁺, Ni²⁺, Cu²⁺, Zn²⁺, <em>L</em> = Embonic acid, phen = 1,10-phenanthroline), have been synthesized under solvothermal conditions utilizing the Ti₄L₆ precursors. In the structure of [Ti₂L₂M(phen)], a dinuclear titanium cluster is formed by coordinating two Ti atoms with two L ligands. The oxygen atoms from the carboxylate groups of the L ligands, which possess vacant coordination sites, further interact with the M(phen) unit, resulting in a Z-shaped one-dimensional chain-like structure. All compounds are determined by single crystal X-ray diffraction analysis, thermogravimetric analysis, PXRD, UV–vis and IR spectra. Notably, all frameworks exhibit excellent stability and can be used as heterogeneous catalysts to reduce CO₂ to syngas (CO+H₂) under light conditions. Specifically, the total yield of syngas for Ti₂L_2<img>Co is up to 20.3 mmol g^–1 h^–1</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142978"},"PeriodicalIF":4.0,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322826","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}