Journal of Molecular Structure最新文献

{"title":"A tetrahedral zinc(II) coordination polymer: Synthesis, characterisation, and application in ascorbic Acid fluorescence sensing","authors":"","doi":"10.1016/j.molstruc.2024.140530","DOIUrl":"10.1016/j.molstruc.2024.140530","url":null,"abstract":"<div><div>A new coordination polymer (CP), {[Zn(HL)₂(bib)]ₙ.0·25H₂O} (<strong>1</strong>), was synthesized and characterized for its structural, thermal, and luminescence properties. The compound was obtained by reacting H₃L= 3-(4-carboxyphenoxy)-5-methylbenzoic acid, bib = 1,4-bis(1-imidazoly)benzene, and Zn(ClO₄)₂·6H₂O in aqueous solution, followed by hydrothermal treatment at 120 °C for 72 h. Single-crystal X-ray diffraction revealed a 1D polymeric chain with zinc centres in a distorted tetrahedral geometry, coordinated by carboxylate and imidazole-based ligands. Infrared spectroscopy (FT-IR) and thermogravimetric analysis (TGA) confirmed the bonding environment and thermal stability. <strong>CP 1</strong> exhibited strong luminescence, peaking at 205 nm upon excitation at 285 nm, and demonstrated selective sensing of ascorbic acid (AA) with a high quenching efficiency (<em>K</em>_sv = 4.35 × 10² M⁻¹) and a detection limit of 3.15 × 10^⁻4 M The luminescence was pH-dependent, with optimal fluorescence near neutral pH. These findings highlight the potential of <strong>CP 1</strong> as a sensitive probe for AA detection, offering applications in environmental monitoring and chemical sensing.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572093","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":"Molecular modeling aided design, synthesis, and activity evaluation of N-arylindole derivatives as GPR52 agonists","authors":"","doi":"10.1016/j.molstruc.2024.140565","DOIUrl":"10.1016/j.molstruc.2024.140565","url":null,"abstract":"<div><div>G protein-coupled receptor 52 (GPR52) is considered to be a promising target to improve the symptoms of psychiatric disorders and its agonists are expected to treat schizophrenia without traditional side effects. Several research institutions have reported some small molecule GPR52 agonists, which can be the starting point for rational drug development. In this study, a series of <em>N</em>-arylindole derivatives were designed and synthesized based on <strong>3g</strong> according to classical pharmacochemical methods and computer aided drug design (CADD). The designed compounds exhibited good to excellent activities and the structure-activity relationship (SAR) study was explored. The results show that the connection mode between the hydrophilic head (Part I) and the indole ring (Part II) plays an important role in the GPR52 agonist activity. Among these compounds, compounds <strong>16</strong> and <strong>21</strong> have good GPR52 agonist activity (EC₅₀ = 93 nM and 75 nM) and can inhibit hyperactive behavior in mice induced by MK-801 (EC₅₀ =7.94 mg/kg and 6.64 mg/kg). These designed small molecules will provide new options for the development of novel GPR52 agonists.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142587096","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":"Construction of a new ionic Co(II) coordination polymer and its composite with CNTs showing dual electrochemical sensing to AA and Fe3+","authors":"","doi":"10.1016/j.molstruc.2024.140491","DOIUrl":"10.1016/j.molstruc.2024.140491","url":null,"abstract":"<div><div>A new ionic cobalt(II) chain coordination polymer, {[Co(bbbm)(H₂O)₄]·ATBIP·2DMA·2H₂O}_n (Co-CP) with the multi-functional 5-amino-2,4,6-tribromoisophthalic acid (H₂ATBIP) and flexible linker 1, 4-bis(benzimidazole-1-methyl)benzene (bbbm) was prepared with convenient slow evaporation method. Moreover, its composite with hydroxyl carbon nanotubes (CNTs) (Co-CP@CNTs) was constructed by “one pot” synthesis. Co-CP further assembles into a 3D supramolecular framework with 1D channels with the aid of the hydrogen-bonded tape. The amperometric response demonstrates that Co-CP/GCE and Co-CP@CNTs/GCE show sensitive and selective electrochemical oxidation sensing to ascorbic acid (AA) and reduction sensing to Fe³⁺ in 0.1 M H₂SO₄, respectively. Moreover, Co-CP@CNTs exhibits better electrocatalytic capability for the oxidation sensing of AA and reduction sensing of Fe³⁺ than that of Co-CP. Remarkably, the strategy was successfully applied in the portable screen-printed electrode (SPE). Among three electrodes, the Co-CP@CNTs/SPE shows the most rapid and sensitive sensing with the largest exponential range of 0.01 - 26 mM for AA and 0.01 - 21 mM for Fe³⁺, respectively. The limits of detection (LOD) reach to 0.74 μM (AA) and 0.96 μM (Fe³⁺) for Co-CP@CNTs/GCE, 0.32 μM (AA) and 0.91 μM (Fe³⁺) for Co-CP@CNTs/SPE, respectively. Furthermore, the portable Co-CP@CNTs/SPE has been successfully used as a platform for the practical detection of AA and Fe³⁺ in the real-world samples.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142587102","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":"Utilizing bicyclohexene as a building block: A promising approach to achieve negative liquid crystals with lower melting points","authors":"","doi":"10.1016/j.molstruc.2024.140542","DOIUrl":"10.1016/j.molstruc.2024.140542","url":null,"abstract":"<div><div>Two series of novel negative mesogens based on bicyclohexene were designed and synthesized. All of the obtained mesogens possessed liquid crystalline phases ranging from 32 to 87 °C and the introduction of 2-fluoroethoxy decreased the mesophase ranges. The representative compounds <strong>7b</strong> and <strong>9b</strong> had significantly lower melting points than their corresponding reference compounds based on conventional cores, illustrating the effectiveness of bicyclohexene building block in lowering the melting points of negative mesogens. The dielectric anisotropy and birefringence values of the novel compounds were similar with their references, demonstrating that this new core does not significantly alter physical properties. Density functional calculation found that the geometries of compounds <strong>7b</strong> and <strong>9b</strong> were similar to those of their references, indicating that this new core would not substantially change the geometries of the mesogens. Three viewpoints of calculated ground states of compounds <strong>7b</strong> and <strong>9b</strong> pointed out that the orientation of the fluorine on the 2-fluoroethoxyl was similar to that of the 2,3-difluoro groups on the main skeleton, which contributes to the increase of negative dielectric anisotropy values.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142587103","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":"A PET based colorimetric/fluorescent dual-signal probe for selective detection of hypochlorite in real water samples","authors":"","doi":"10.1016/j.molstruc.2024.140568","DOIUrl":"10.1016/j.molstruc.2024.140568","url":null,"abstract":"<div><div>As a potent oxidizing agent, hypochlorite is pervasive across various terminal disinfection processes, including water treatment, household blenching and medical sterilization. Thus, the specific visualization identification of hypochlorite in real water samples is crucial for assessing water quality safety and pollutant toxicity. Herein, a novel turn-on colorimetric/fluorescent dual-signal probe <strong>AMXM</strong> based on 6‑methoxy-2,3-dihydro-1<em>H</em>-xanthene-4-carboxaldehyde scaffold has been successfully designed and synthesized for highly selective and sensitive detection of ClO⁻ in real water sample. Upon the addition of hypochlorite, the solution's color visibly changes from red to yellow to the naked eye, and a strong yellowish green fluorescence is observed under UV light at 365 nm. <strong>AMXM</strong> demonstrates an excellent linear response (R² = 0.9922), with a low detection limit of 56.2 nM, and is unaffected by other potential interfering substances. The mechanism of <strong>AMXM</strong>’s response to hypochlorite ions was confirmed through ¹H NMR spectroscopy and density functional theory (DFT) calculations. Furthermore, <strong>AMXM</strong> was successfully applied to paper test strips and used for the quantitative determination of hypochlorite ions in four real water samples.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142587095","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":"A study on complexation of Zn(II) salts with 4-aryl-2-(pyridin-2-yl)quinolines: The influence of anions on the complex structures and their luminescent properties","authors":"","doi":"10.1016/j.molstruc.2024.140526","DOIUrl":"10.1016/j.molstruc.2024.140526","url":null,"abstract":"<div><div>A novel ligand, 6‑methoxy-4-(4-methoxyphenyl)-2-(pyridin-2-yl)quinoline (PQ) was synthesized and studied for its interaction with ZnX₂.nH₂O (X: Cl^-, OAc^-,<span><math><msubsup><mtext>NO</mtext><mn>3</mn><mo>−</mo></msubsup></math></span>) to form three complexes of the type [Zn(X₂)(PQ)(H₂O)_n] (<strong>Zn1</strong>-<strong>Zn3</strong>) with high yields, ranging from 75 to 94 %. The structures of <strong>Zn1</strong>–<strong>Zn3</strong> were fully characterized using ESI mass spectrometry, IR and ¹H NMR spectroscopy, and single-crystal X-ray diffraction (for <strong>Zn1</strong> and <strong>Zn3</strong>). Spectroscopic analyses revealed that Spectroscopic analyses revealed that the central atom Zn(II) in <strong>Zn1, Zn2</strong>, and <strong>Zn3</strong> has the coordination numbers of 4, 5, and 6, respectively. In these complexes, Zn(II) coordinates with the PQ ligand through its two nitrogen atoms, while the remaining coordination sites are occupied by anions such as Cl^-, OAc, <span><math><msubsup><mtext>NO</mtext><mn>3</mn><mo>−</mo></msubsup></math></span>, or by H₂O. The results also indicate that the optical properties of the Zn(II) complexes depend not only on the primary organic ligand QP but also on the secondary inorganic ligands. In THF, the complexes <strong>Zn1</strong> and <strong>Zn3</strong>, which contain chlorido and nitrato ligands exhibit intense fluorescence blue emissions at 443 and 462 nm with quantum yields of 0.66 and 0.70, respectively. Although the complex <strong>Zn2</strong> has the weakest emission in THF, it exhibited the strongest blue emission intensity in solid state. In addition, computational studies provided insights into the structural and electronic properties, showing a strong correlation with experimental data. The calculated absorption and emission spectra were promarily based on the transition between HOMO and LUMO (π-π*) with high oscillator strength.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142587094","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":"Preparation and characterization of a new nanocomposite, Genista Scorpius fibers/Poly (diallyldimethylammonium chloride)/zero valent silver: Application to the catalytic reduction of hazardous azo dyes in water","authors":"","doi":"10.1016/j.molstruc.2024.140573","DOIUrl":"10.1016/j.molstruc.2024.140573","url":null,"abstract":"<div><div>Biomass residues constitute a source of polymeric fibers, chemicals, biofuels, nanocomposites, etc. Their versatile physico-chemical characteristics and their aptitude to be chemically functionalized justify their employment in several domains. In the present study, <em>Genista Scorpius</em> fibers were used as a starting cellulosic substrate, functionalized with Poly (diallyldimethylammonium chloride), and zero valent silver nanoparticles. Several analytical methods including, SEM, FTIR, XRD, and TGA/DTG were used to analyze the chemical composition, morphological features, crystallinity, and thermal behavior of the studied samples. SEM analysis displayed the wide dispersion of the zero valent silver nanoparticles onto <em>Genista</em> surface. The XRD peaks observed at 2 thetas = 30.8°, 38.5°, and 44.2° confirmed the presence of zero valent silver nanoparticles onto the functionalized fibers surface<em>.</em> Highest residual masses were observed for the functionalized <em>Genista</em> fibers (46.46 %-50.04 %) compared to virgin fibers (17.37 %). The nanocomposites were more thermally stable than the virgin material. The nanocomposites were further investigated, as catalysts, for the catalytic reduction of Eriochrome Black T and Naphthol blue black B in aqueous suspension using sodium borohydride (NaBH₄) as a reducing agent. Several experimental conditions influencing the catalytic reduction including NaBH₄ concentration, initial dyes concentrations, time of reaction, and bath temperature were discussed. Eriochrome and Naphthol solutions were completely decolorized under the following optimum conditions: time = 8 min, pH = 6, NaBH₄ =1 M, C₀ = 40 mg/L, and <em>T</em> = 50 °C. The catalytic degradation of the azo dye solutions was analyzed using, zero-, first- and second-order reaction kinetics. The calculated activation energies were equal to 58.53 kj mol⁻¹ and 57.47 kj mol⁻¹ for Eriochrome and Naphthol solutions, respectively. These small values confirmed the efficiency of the use of the prepared nanocomposites in water purification.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572094","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":"Homogeneous and heterogeneous ionic liquids catalyze CO2 cycloaddition reaction","authors":"","doi":"10.1016/j.molstruc.2024.140534","DOIUrl":"10.1016/j.molstruc.2024.140534","url":null,"abstract":"<div><div>The synthesis of cyclic carbonates, which are essential solvents for lithium-ion batteries, through the cycloaddition of carbon dioxide (CO₂) and epoxides, and further ester exchange with methanol to form linear carbonates has always been one of the effective ways for CO₂ resource utilization. In this work, the kinetics and reactor technology selection of ionic liquids as catalysts for CO₂ conversion were analyzed from the perspective of process systems engineering. Firstly, ethanol (EtOH) was used as the solvent, and 1‑butyl‑3-methylimidazolium bromide ([Bmim] Br) was used to catalyze the CO₂ cycloaddition reaction in a batch reactor. The effect of reaction conditions on the kinetic performance of synthesizing propylene carbonate (PC) was studied. Secondly, a supported polyelectrolyte liquid membrane was designed and prepared, and a continuous ionic liquid membrane reactor was established for the continuous catalytic reaction of CO₂ and epichlorohydrin (PO). The performance of the continuous catalytic reaction was studied and compared with batch reaction experiments. Based on the results of kinetic experiments, the reaction order of the reaction rate equation and the activation energy in the reaction system were determined. Finally, under the premise of achieving high PC yield goals and optimizing process conditions, a dual zone dynamic modeling was conducted on the batch reactor to guide the comprehensive evaluation of technology, economy, and environment under uncertain conditions, laying the foundation for the pilot scale clean production of high-value chemicals synthesized by chemical conversion of CO₂.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142577943","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 of colorimetric probe using robust zinc-MOF and its consistent melamine sponge composite: Instantaneous N3–, La3+ sensing and degradation applications","authors":"","doi":"10.1016/j.molstruc.2024.140560","DOIUrl":"10.1016/j.molstruc.2024.140560","url":null,"abstract":"<div><div>The crystalline sponge method (CSM), which involves soaking a target molecule into a crystalline metal-organic framework (MOF), offers a promising approach by eliminating the need for high-quality single crystals of the target compound. To broaden the scope of compounds that can be analyzed using CSM, it is essential to investigate various MOFs. In this study, we focused on evaluating the potential of a zinc-based MOF, specifically <strong>[Zn₃(Cei)₂((Bimb)₃] (Zinc-MOF),</strong> as a CSM host. We successfully synthesized and thoroughly characterized <strong>Zinc-MOF</strong>. Additionally, we developed a Zinc-MOF@melamine sponge (<strong>Zinc-MOF@MS</strong>) composite, which exhibited significant photocatalytic activity by degrading hazardous organic dyes such as Rose Bengal (RB) and Crystal Violet (CV), achieving degradation efficiencies of 98.95 % and 92.51 %, respectively, after 120 min of exposure to visible sunlight. The luminescent properties of the <strong>Zinc-MOF</strong> were also explored, demonstrating strong luminescent emission and excellent chemical stability. Furthermore, <strong>Zinc-MOF</strong> showed remarkable sensing capabilities, selectively detecting La³⁺ cations and N₃⁻ anions in aqueous solutions through luminescence quenching.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578055","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":"Electric field modulation of electronic structure, charge transfer, and nonlinear optical properties of crocetin for dye-sensitized solar cells","authors":"","doi":"10.1016/j.molstruc.2024.140528","DOIUrl":"10.1016/j.molstruc.2024.140528","url":null,"abstract":"<div><div>Natural sensitizing dyes in solar energy applications have gained attention due to their sustainability, cost-effectiveness, and environmental friendliness. However, enhancing their performance, light-harvesting efficiency, and durability requires a deeper understanding of their structural and electronic properties under solar irradiance. Accordingly, this study explores the electronic structure and nonlinear optical properties of crocetin dye (<em>cis</em> and trans conformers) under varying external electric fields using M06-2X/6-311+<em>G</em>(d,p) model chemistry. The absorption characteristics strongly depend on field intensity, with electron injection efficiency expected to decrease as the field increases. Key nonlinear optical (NLO) parameters, such as dipole moment, polarizability, and hyperpolarizabilities, were calculated at solar irradiance peak frequencies. The NLO properties are wavelength-independent in the infrared region but show significant wavelength dependency in the visible region, increasing substantially near the absorption energy.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142587100","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}