Journal of Molecular Structure最新文献

{"title":"Synthesis and anticancer activity of Pd(II) and Pt(II) complexes of dodecyl based dithiocarbamate ligands: Insight into the C-H∙∙∙Pt interaction using X-ray structure, DFT, Hirshfeld surface and AIM analysis","authors":"","doi":"10.1016/j.molstruc.2024.139998","DOIUrl":"10.1016/j.molstruc.2024.139998","url":null,"abstract":"<div><p>Four new homoleptic complexes bis(N-dodecyl-N-benzyl)dithiocarbamato-S,S’)M(II) (where M=palladium (<strong>1</strong>), platinum (<strong>3</strong>)) and bis(N-dodecyl-N-(2-hydroxybenzyl)dithiocarbamato-S,S’)M(II) (where M=palladium (<strong>2</strong>), platinum (<strong>4</strong>)) were synthesized and characterized using elemental analysis, FTIR and NMR spectra. The crystal structures of <strong>1</strong> and <strong>4</strong> were solved by single crystal X-ray diffraction technique. Single crystal X-ray analysis of the two of the complexes (<strong>1</strong> and <strong>4</strong>) revealed the presence of a distorted square planar coordination geometry (S₄) about the metal centre. Complex <strong>4</strong> revealed two intermolecular anagostic C-H∙∙∙Pt interactions which were characterized through a comprehensive set analysis using single crystal X-ray diffraction (experimental) and DFT, Hirshfeld surface analysis and AIM (theoretical) analysis. The electronic behavior, MEP surfaces, FMO and DOS studies of the complexes <strong>1</strong> and <strong>4</strong> were investigated employing DFT. A strong correlation has been found between both experimental and theoretical bond parameters. MTT assay was used to study the antitumor activities of <strong>1</strong>–<strong>4</strong> against MCF7 cancer cells. The results reveal that all complexes have fine anticancer activities.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232908","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":"Computational and biological evaluation of naphthofuran-based scaffold as an anti-inflammatory agent","authors":"","doi":"10.1016/j.molstruc.2024.139989","DOIUrl":"10.1016/j.molstruc.2024.139989","url":null,"abstract":"<div><p>Naphthofuran derivatives can reduce inflammation by inhibiting prostaglandins and cytokines. They also modulate immune cell activity and scavenge reactive oxygen species to alleviate oxidative stress-induced inflammation. In this study, we evaluated the anti-inflammatory potential of a naphthofuran-based derivative, 2-phenyl-1-(phenylthio)naphtho[2,1-b]furan <strong>(PTNF)</strong>, to inhibit nitric oxide (NO) and its impact on the production of pro-inflammatory cytokines TNF-α and IL-6. In addition to 6–311++<em>G</em>(d,p) basis set, quantum mechanical calculations were carried out to explain the geometry and stability of the <strong>PTNF</strong> using DFT at the B3LYP level. Molecular docking investigations revealed that <strong>PTNF</strong> exhibited strong binding interactions with TNF-α and IL-6. These results emphasize the potential of naphthofuran derivatives in shaping future therapeutic approaches, specifically for addressing inflammatory diseases.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142238701","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":"2D mesh-knots metal organic frameworks functionalized with phytic acid for improving flame retardancy","authors":"","doi":"10.1016/j.molstruc.2024.140067","DOIUrl":"10.1016/j.molstruc.2024.140067","url":null,"abstract":"<div><p>Metal ions and organic compounds were adopted to form a two-dimensional mesh-knots metal organic frameworks (TMMOFs), which could functionalize with Phytic Acid (PA) for fireproof. The results of the functional group test show that two-dimensional mesh-knots metal organic frameworks (TM), TM with -NH₂ (TMN) and TMN with PA (TMNP) have been successfully prepared by coordination bond. The samples appeared irregular ellipsoid with size of particles below 100 nm. The values of limiting oxygen index (LOI) test depicted the flame resistance have been enhanced from 22.7 % to 30 % due to the addition of -NH₂ and PA. The peak heat release rate (pHRR) and total heat release (THR) value of TM-PA@wood declined noticeably by 55.9 % and 68.6 % compared to pure wood. CO₂ emissions intensity of TMNP@wood declined from about 0.40 to 0.12 compared with samples without PA. The CO₂ and CO maximum production of TMNP@wood were significantly lower 246% and 64% than TMN@wood, respectively. PA and ZrO₂ after combustion could catalyze wood to form carbon residue as condense phase, delay and minimize the peak of CO₂ and CO to reduce toxicity. This work provides an effective strategy for synthesis and application of two-dimensional materials in flame retardant field.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142238705","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":"Exploring the potential of metal tailored imine based covalent organic framework for asymmetric supercapacitor applications","authors":"","doi":"10.1016/j.molstruc.2024.139983","DOIUrl":"10.1016/j.molstruc.2024.139983","url":null,"abstract":"<div><p>Currently, a fascinating area of research involves the development of stable and efficient materials for energy storage systems. The current work describes the synthesis of imine linked covalent organic framework (COF) using 4,4′,4′',4′''-(ethene-1,1,2,2-tetrayl) tetraaniline and terephthalaldehyde (TAT-COF) as precursors through solvothermal method. In addition, cobalt has been integrated to the imine linkage of TAT-COF to generate CO@TAT-COF. The X-ray diffraction study reveals the formation of ordered and crystalline TAT-COF with eclipsed (AA) stacking configuration. Morphological characterization indicated the accumulation of metal species over stick like structured TAT-COF. Energy-dispersive X-ray (EDX) and Fourier Transform Infrared Spectroscopy results shows the successive intercalation of Co to the TAT-COF matrix. TAT-COF and Co@TAT-COF were examined towards electrochemical performance for supercapacitor applications. A two fold higher specific capacitance (C_sp) was obtained in Co@TAT-COF (637 F/g) compared to TAT-COF (315 F/g) at 5 mV/s scan rate. The Co@TAT-COF showed an energy density (ED) of 58 Wh/kg at a power density of (PD) of 1500 W/kg. Enhanced electrochemical performance in Co@TAT-COF could be attributed to the structural confinement, conductivity, enhanced interlayer spacing and porosity. Co@TAT-COF has been used as positive electrode to fabricate an asymmetric device (ASD) in using Swagelok cell. The Csp of the fabricated ASD was found to be 95 F/g at 2 mV/s scan rate. ASD showed good stability with 73 % retention of Csp over 5000 charge/discharge cycles. The obtained results indicate the suitability of the engineered COFs towards energy storage devices.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142238710","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":"Tetraaza macrocyclic complexes of Cu(II), Co(III) and Ni(II) derived from template condensation of 2,6-pyridinedicarbohydrazide and 2,6-diacetylpyridine: Stability investigation and coloring properties on plastics","authors":"","doi":"10.1016/j.molstruc.2024.140021","DOIUrl":"10.1016/j.molstruc.2024.140021","url":null,"abstract":"<div><p>Completely conjugated 14-membered ring hexaaza ligand complexes of Cu(II), Co(III) and Ni(II) were synthesized by the template cyclo-condensation reaction of 2,6-diacetylpyridine and 2,6-pyridinedicarbohydrazide: [Cu(HL)Cl]·1.35H₂O (<strong>1</strong>), [Cu(HL)Br]·CH₃OH (<strong>2</strong>), [Cu(L)(H₂O)]·4H₂O (<strong>3</strong>), [Co(HL)Cl₂]·CH₃OH (<strong>4</strong>), (H₃O)[Co(H₂L)Cl₂][Co(HL)Cl₂]Cl₂·H₂O (<strong>5</strong>), [Co(HL)(SCN)₂]·CH₃OH (<strong>6</strong>)<strong>,</strong> [Ni(L)]·3H₂O (<strong>7)</strong> and (H₃O)[Ni(L)]Cl·H₂O (<strong>8</strong>). The structure of all complexes derived from this novel diprotic macrocyclic ligand H₂L (5,7-dimethyl-3,4,8,9-tetraaza-1,6(2,6)-dipyridinacyclodecaphane-4,7-diene-2,10-dione) were determined by single crystal X-ray diffraction method. The tetraaza 14-membered conjugated macrocycle is N₄-tetracoordinated to metal, adopts an essentially planar configuration and forms four fused metallocycles rings, two five-membered and two six-membered chelates. The structures of the studied complexes reveal three isomers out of three possible: with a 5-6-5-6 order of alternation of metallocycles for <strong>1</strong>–<strong>6</strong>, the 5-5-6-6 isomer in <strong>8</strong> and the coexistence of two different isomers with 5-5-6-6 and 6-6-5-5 alternation of metallocycles in <strong>7</strong>. Based on the protonation state of the macrocyclic ligand, four forms of the ligand have been registered: bis-deprotonated L²⁻ (compounds <strong>3, 7</strong> and <strong>8</strong>), monodeprotonated HL⁻ (<strong>1, 2</strong> and <strong>4</strong>), neutral H₂L (<strong>5</strong>) and for compound <strong>6</strong> tautomeric (amide → imidic acid) HL⁻ form. The organisation of crystal structures <strong>1</strong>–<strong>8</strong> depends on the nature of the metal and the composition of the solvents and outer-sphere ions, but shows clear common features for the same type of metal. The hydrolytic study demonstrated a high stability of the Co(III) and Ni(II) complexes in acidic solutions and the most thermally stable are the complexes <strong>3</strong> and <strong>7</strong> with the limit of 350 °C for Ni(II) complex. Testing of the coloring properties of the [Ni(L)] (<strong>8</strong>) complex on plastics indicates a high coloring efficiency, especially for polyamide polymers.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142229474","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":"Linking the chemical profile with the biological activities of Reaumuria alternifolia from Turkish flora","authors":"","doi":"10.1016/j.molstruc.2024.140052","DOIUrl":"10.1016/j.molstruc.2024.140052","url":null,"abstract":"<div><p>The chemical composition and <em>in vitro</em> bioactivity of five <em>Reaumuria alternifolia</em> extracts obtained using solvents of different polarities (hexane, ethyl acetate, dichloromethane, methanol, and water) were investigated. LC-MSⁿ analysis revealed the presence of phenolic acid derivatives, flavonoids, tannins, and anthocyanins as bioactive molecules in the examined plant material, the majority identified in the methanol extract. Bioactivity was evaluated <em>in vitro</em> through antioxidant, enzyme inhibitor, and cytotoxic assays. Extracts presented a significant biological potential, with the methanol extract being the most effective. The analyzed extracts showed that this readily available raw material is a rich source of phytonutrients, primarily antioxidant compounds. This research raises curiosity about the future perspective of Turkish <em>Reaumuria alternifolia</em> extracts, for the formulation of new products as nutritional supplements or improving the quality of existing products. These potential applications inspire hope for the future of natural product development and its impact on human health.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232909","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":"Efficient epoxidation of styrene over single-atomic copper-doped ordered mesoporous alumina (Cu-OMA) composited with carbon nitride","authors":"","doi":"10.1016/j.molstruc.2024.140050","DOIUrl":"10.1016/j.molstruc.2024.140050","url":null,"abstract":"<div><p>The present study assessed the catalytic performance in epoxidation of styrene using <em>tert</em>‑butyl hydroperoxide (TBHP) as an oxidant over single-atomic copper-doped Ordered mesoporous alumina (Cu-OMA) composited with <em>g</em>-C₃N₄ (CN). The thermal treatment at three temperatures (300, 500, 700 °C) provided a facile mean to modify the texture and electronic structure of the Cu-OMA@CN composite. The X-Ray absorption spectroscopy proved the single-atomic Cu-O-Al and Cu-O-C in Cu-OMA@CN-500 catalyst. Catalytic reaction parameters, namely temperature (60–80 °C), catalyst amount (10–70 mg), substrate/oxidant ratio (1:1–1:3), and solvents (acetone, ethanol, acetonitrile, N, N-dimethylacetamide) were optimized to obtain high conversion of styrene and selectivity to styrene epoxide. Under the optimized reaction conditions (75 °C, 30 mg of catalyst, 1:2 of styrene/TBHP and acetonitrile as solvent), the conversion decreased in the order of Cu-OMA@CN-500 &gt; Cu-OMA@CN-300 &gt; Cu-OMA@CN-700. This sequence was related to the formation of electron-rich single-atom copper sites, high surface area, medium alkaline environment and high content of graphic nitrogen species in Cu-OMA@CN-500. This structure differed from the blocky structure of C₃N₄ in Cu-OMA@CN-300 and the destroyed tri-s-triazine ring in Cu-OMA@CN-700. The most active Cu-OMA@CN-500 catalyst displayed a high styrene conversion (87.2 %) and striking selectivity to styrene oxide (90.0 %). Its catalytic activity was retained after five recyclability tests. The possible catalytic mechanism for epoxidation of styrene over this catalyst was tentatively proposed.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142238621","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":"The influence of operational factors on the photocatalytic degradation of methylene blue dye in aqueous Sr-Au-ZnO suspensions under UV-A light","authors":"","doi":"10.1016/j.molstruc.2024.139993","DOIUrl":"10.1016/j.molstruc.2024.139993","url":null,"abstract":"<div><p>Any of several processes that break down dyes, ideally into harmless chemicals, is referred to as industrial dye degradation. Water waste discharges various colors, particularly those used in the textile industry like methyl red and methylene blue, into ecosystems, leading to significant pollution of the water supply. Under UV-A irradiation, the photocatalytic degradation of a commercial heterocyclic aromatic chemical molecule called methylene blue (MB) has been investigated using an aqueous solution of Sr-Au-ZnO as a photocatalyst. Research has been done on how different process characteristics affect the degradation process. For the mineralization of MB dye under UV-A light, it was found that the optimized Sr-Au-ZnO was more effective than commercial catalysts (ZnO and benchmark photocatalyst Degussa P25), single metal dopants (Sr-ZnO, Au-ZnO), and prepared ZnO. The effects of operational parameters, such as the quantity of photocatalyst, dye concentration, and starting pH, on the photo-mineralization of MB are analyzed before optimal values are given. Chemical oxygen demand (COD) measurements have confirmed that MB is mineralized. Using GC–MS analysis, the intermediates produced during photodegradation were predicted, and an appropriate degradation pathway was suggested. This procedure can be used for treating wastewater from sewage since optimized Sr-Au-ZnO is reusable.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142238712","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":"Enhanced corrosion inhibition performance of 5-amino-3‑bromo-1-methylindazole on copper in sulfuric acid environments","authors":"","doi":"10.1016/j.molstruc.2024.140039","DOIUrl":"10.1016/j.molstruc.2024.140039","url":null,"abstract":"<div><p>The corrosion inhibitor 5-amino-3‑bromo-1-methylindazole (ABMI) with multiple substituents can effectively protect the copper substrate. According to the electrochemical experiment results, at 298 K, 3 mM ABMI may suppress copper corrosion by 92.1 %. Furthermore, going from 298 K to 308 K raises the temperature at which 3 mM ABMI may continue to suppress corrosion with an efficiency exceeding 90 %. The weight loss test, SEM, AFM, and XRD data all reveal that the presence of ABMI efficiently prevents the corrosion media from dissolving the copper substrate. The <span><math><mrow><mstyle><mi>Δ</mi></mstyle><msubsup><mi>G</mi><mrow><mi>a</mi><mi>d</mi><mi>s</mi></mrow><mn>0</mn></msubsup></mrow></math></span> value of ABMI is −32.97 kJ/mol, demonstrating that it works on the metal/solution interface through physical adsorption and chemisorption. The results of molecular dynamics modeling and quantum chemical computation show that ABMI adsorbs to the metal superficies in a nearly parallel way, minimizing the exposure area among the metal superficies with the medium with corrosive substances and providing the best possible protection for copper.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142238794","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 features of domperidone multicomponent salts with benzoic acid derivatives","authors":"","doi":"10.1016/j.molstruc.2024.140023","DOIUrl":"10.1016/j.molstruc.2024.140023","url":null,"abstract":"<div><p>Four new multicomponent salts of domperidone (DPN) were prepared with coformers namely benzoic acid (BAA), hippuric acid (HPA), phthalic acid (PTA), and terephthalic acid (TPA) and the crystal structures were determined. The detailed structural characterization and the supramolecular synthons involved in the crystal structures were discussed using single-crystal X-ray Diffraction analysis. DPN-BAA and DPN-PTA crystallize as hydrates, while, DPN<img>HPA crystallizes as an anhydrous salt. The terephthalate salt crystallizes as a dimethyl sulfoxide (DMSO) solvate. In all the crystal structures, amide-amide homosynthon of DPN is observed except for DPN-PTA. In DPN-PTA, DPN forms dimer via complementary <em>N</em>⁺-H···O hydrogen bond, while, the carboxylate of PTA is connected to DPN via N<img>H···O hydrogen bond (amide –N<img>H of DPN). The salts were produced in bulk scale and further characterized by spectroscopic, thermal, and XRD techniques. The DSC and TGA analysis displayed different melting and decomposition temperatures as compared to parent DPN and coformers. The Hirshfeld surface analysis was carried out to visualize the intermolecular close contact and the 2D fingerprint plot showed O···H/H···O and H···H interactions contribute most to the Hirshfeld surface. The prepared multicomponent salts exhibited 12 months of stability at room temperature (∼25–35 °C).</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142238788","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}