Journal of Molecular Structure最新文献

{"title":"Structure and photochromic properties of two metal-viologen complexes derived from 1-amyl-4,4′-bipyridinium ligand","authors":"Haibing Han,&nbsp;Lin Li,&nbsp;Jinjian Liu","doi":"10.1016/j.molstruc.2025.141933","DOIUrl":"10.1016/j.molstruc.2025.141933","url":null,"abstract":"<div><div>In this work, two metal-viologen complexes, formulated as [Zn₂(AQ)₂(BTEC)(H₂O)₈](H₂BTEC)·6H₂O (<strong>1</strong>) and {[Cu(AQ)(HBTEC)(H₂O)]·(H₄BTEC)_0.5}_n (<strong>2</strong>), have been designed and prepared in the reaction of the mono-substituted viologen ligand 1-amyl-4,4′-bipyridinium bromide (AQBr), 1,2,4,5-benzenetetracarboxylic acid (H₄BTEC) and different metal ions. Single-crystal structure analysis reveals that compound <strong>1</strong> has a discrete structure and compound <strong>2</strong> has a layered structure. In general, incorporating the viologen ligand into the framework will result in expected photochromic behavior. However, only compound <strong>1</strong> exhibits obvious photochromic behavior, compound <strong>2</strong> is non-photochromic. In addition, compound <strong>1</strong> also exhibits photo-modulated luminescence properties in the solid state and can be deposited on the filter paper, showing potential applications as an inkless printing material.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141933"},"PeriodicalIF":4.0,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551189","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":"Mild steel corrosion inhibition performance of novel diazepine derivatives: Electrochemical and morphological soundings paired with quantum chemical calculations","authors":"R. Idouhli ,&nbsp;M. Oubaaqa ,&nbsp;M. Lasri ,&nbsp;M. Loughzail ,&nbsp;B. EL Ibrahimi ,&nbsp;S. Zekri ,&nbsp;M. Khadiri ,&nbsp;A. Baouid ,&nbsp;A. Abouelfida","doi":"10.1016/j.molstruc.2025.141916","DOIUrl":"10.1016/j.molstruc.2025.141916","url":null,"abstract":"<div><div>The inhibitory effect of diazepine derivatives as corrosion inhibitors of mild steel (MS) in 1 M HCl, namely sulfate of 2,4-dimethyl-3H-benzo[b][1,4]diazepine-1-ium (TML1) and sulfate of 2,4, 8-trimethyl-3H-benzo[b][1,4]diazepine-1-ium (TML2) was studied by electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization curves (PDP) at different concentrations (10⁻³ to 5.10⁻⁵ M). The optimal concentration of 10⁻³ M was investigated for its inhibitory efficacy at diverse temperatures (293–323 K). The analysis of Tafel plots and EIS diagrams indicated that the compounds exhibited a notable adsorption behavior, which suggests that they may serve as an effective inhibitor for the control of MS rust in acidic solutions. In accordance with the Langmuir isotherm, the adsorption of inhibitors onto the MS surface occurred. The impact of the methyl groups and the influence of cross conjugation on the electron-providing and electron-accepting capabilities of the nitrogen heteroatoms (N) and π-electrons in MS oxidization has been analyzed and discussed. This may be achieved through calculations based on DFT (Density Functional Theory) at the RB3LYP [6–311 G(D,P)] level. Scanning electron microscopy (SEM) and Raman spectroscopy demonstrated the formation of an inhibitive barrier on the MS surface, which was built on the adsorbed inhibiting molecules. Moreover, quantum-based computational chemistry has been employed to investigate the relationship between the corrosion-inhibiting efficacy and adsorption strength of the inhibitors, with a particular focus on the influence of their molecular structure.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141916"},"PeriodicalIF":4.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551304","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":"Thermostable polyhalogen-substituted α-diimine nickel precatalysts towards high performance polyethylene elastomer","authors":"Ali Muhammad Ashfaq ,&nbsp;Qiuyue Zhang ,&nbsp;Yizhou Wang ,&nbsp;Yanping Ma ,&nbsp;Qifeng Xing ,&nbsp;Min Sun ,&nbsp;Tongling Liang ,&nbsp;Wen-Hua Sun","doi":"10.1016/j.molstruc.2025.141892","DOIUrl":"10.1016/j.molstruc.2025.141892","url":null,"abstract":"<div><div>The unsymmetrical bis(imino)acenaphthene derivatives modified by ortho-chloro and para-flouro groups, 1-[2-{(C₆H₅)₂CH}-6-Cl-4-FC₆H₂N]-2-(ArN)C₂C₁₀H₆ (Ar = 2,6-Me₂C₆H₃ <strong>L1</strong>, 2,6-Et₂C₆H₃ <strong>L2</strong>, 2,6-<em>ⁱ</em>Pr₂C₆H₃ <strong>L3</strong>, 2,4,6-Me₃C₆H₂ <strong>L4</strong>, 2,6-Et₂-4-MeC₆H₂ <strong>L5</strong>, 2-{(C₆H₅)₂CH}-6-Cl-4-FC₆H₂ <strong>L6</strong>), as well as their nickel complexes, LNiBr₂ and LNiCl₂ (<strong>Ni1</strong>-<strong>Ni12</strong>), have been synthesized in high yields and fully characterized by the NMR, FT-IR and elemental analysis. Moreover, the molecular structures of <strong>Ni1</strong> and <strong>Ni11</strong> are confirmed by the single-crystal X-ray diffraction revealing the distorted tetrahedral geometry of <strong>Ni1</strong> and the distorted octahedral geometry of <strong>Ni11</strong> with dimer configuration. Upon activation with AlEt₂Cl and MMAO, all nickel complexes exhibit high activities in ethylene polymerization up to the range of 10⁷ g of PE (mol of Ni)⁻¹ h⁻¹ at an optimal temperature of 60 °C producing moderately branched polyethylene (31–96 branches / 1000 C) with medium molecular weight (Mw: 0.35–3.06 × 10⁵ g mol⁻¹) and narrow molecular weight distribution (PDI: 1.62 - 2.62). In comparison the polymerization solvent with toluene, hexane, as a potentially industrial application, significantly improve the catalytic performance regarding their activities and molecular weights of resulting polyethylenes. In addition, excellent tensile performance (σ_b up to 25.3 MPa, ε_b up to 1635 %) and good elastic recovery characteristics (up to 69 %) are significant features of the obtained thermoplastic polyethylene elastomer.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141892"},"PeriodicalIF":4.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551187","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":"Calvatine A and B, pyrrolidone alkaloids as M3 receptor antagonists from Pyrrosia calvata","authors":"Yan Li ,&nbsp;Bingxiong Yan ,&nbsp;Tao Hou ,&nbsp;Han Zhou ,&nbsp;Xiaomin Xie ,&nbsp;Xinmiao Liang ,&nbsp;Yunqiu Wu ,&nbsp;Lijun Ruan ,&nbsp;Caiyun Yao ,&nbsp;Zhijun Song ,&nbsp;Yanfang Liu","doi":"10.1016/j.molstruc.2025.141920","DOIUrl":"10.1016/j.molstruc.2025.141920","url":null,"abstract":"<div><div>Chemical investigation of <em>Pyrrosia calvata</em> (Baker) Ching (Polypodiaceae) led to the isolation of two previously undescribed pyrrolidone alkaloids, calvatine A (<strong>35</strong>), calvatine B (<strong>36</strong>), together with twelve known natural products. Their structure elucidation was based on extensive NMR studies, MS and ECD data, with the essential aid of DFT prediction of ECD spectra. Notably, only calvatine B, bearing an R-configuration, exhibited strong antagonistic activity against the M₃ receptor, with an IC₅₀ value of 14.92 ± 6.5 μM. The docking of calvatine B (<strong>36</strong>) on the rM₃ receptor exhibited hydrogen bonds with three residues-ASN152(3.37), ALA238(5.46), and ASN507(6.52) within the binding pocket, with ASN507 (6.52) identified as the key amino acid for the M₃ receptor. This study marks the initial effort to construct an experimentally based network delineating the relationships among bioactive components, target activities, and traditional therapeutic functions of <em>P. calvata</em>.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141920"},"PeriodicalIF":4.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551185","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":"Structures, functionality, and catalytic performance of H2abda-based coordination polymers","authors":"Yu Chen ,&nbsp;Hong-Yu Wang ,&nbsp;Xiao-Xiang Fan ,&nbsp;Xiu-Qi Kang ,&nbsp;Li-Rong Guo ,&nbsp;Jin-Zhong Gu ,&nbsp;Mohammad Azam","doi":"10.1016/j.molstruc.2025.141914","DOIUrl":"10.1016/j.molstruc.2025.141914","url":null,"abstract":"<div><div>A series of eight coordination polymers incorporating transition metals [M = Co(II), Ni(II), Mn(II), Zn(II), and Cd(II)] were effectively produced via hydrothermal techniques. The primary ligand used in the synthesis was 2-amino-[1,1′-biphenyl]-4,4′-dicarboxylic acid (H₂abda), combined with various auxiliary ligands, including 1,10-phenanthroline (phen), 2,2′-bipyridine (bipy), 2,2′-biimidazole (H₂biim), 1,4-bis(pyrid-4-yl)benzene (bpb), and pyridine (py). This process produced one 1D, one 2D, and six 3D coordination polymers, designated as [Mn(<em>μ</em>₄-abda)(H₂O)₂]<em>_n</em> (<strong>1</strong>), [Mn(<em>μ</em>₄-abda)(phen)]<em>_n</em> (<strong>2</strong>), [Mn(<em>μ</em>₄-adba)(bipy)]<em>_n</em>·<em>n</em>H₂O (<strong>3</strong>), [Cd(<em>μ</em>₃-abda)(bipy)]<em>_n</em> (<strong>4</strong>), [Mn(<em>μ</em>-abda)(H₂biim)₂]<em>_n</em>·2<em>n</em>H₂O (5), [Ni₂(<em>μ</em>-abda)(<em>μ</em>₄-abda)(<em>μ</em>-bpb)₂(H₂O)₂]<em>_n</em>·2<em>n</em>H₂O (<strong>6</strong>), [Co₂(<em>μ</em>-abda)(<em>μ</em>₄-abda)(<em>μ</em>-bpb)₂]<em>_n</em>·<em>n</em>H₂O (<strong>7</strong>), and [Zn₄(<em>μ</em>₄-abda)₂(<em>μ</em>₃-abda) (<em>μ</em>₃_<img>OH)(<em>μ</em>-OH)(py)₂]<em>_n</em> (<strong>8</strong>). These coordination polymers were thoroughly studied to investigate their structural topologies and catalytic efficacy. Coordination polymer <strong>8</strong> exhibited remarkable catalytic efficacy in the Henry reaction involving pyridine-3-aldehyde, achieving high yields under optimized conditions. It demonstrated exceptional stability, effectiveness, and reusability as a heterogeneous catalyst.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141914"},"PeriodicalIF":4.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551286","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 characteristics of double-layer hydrogel-nanofiber FSG-(MgONRs/PCL/PVP) antibacterial membranes by electrospinning technology","authors":"Fuming Wang ,&nbsp;Botian Zhu ,&nbsp;Xuyang Feng ,&nbsp;Hualin Zhang ,&nbsp;Haoyou Jiang ,&nbsp;Yaping Huang ,&nbsp;Yongfang Qian ,&nbsp;Xiaodong Xia ,&nbsp;Ying Wang","doi":"10.1016/j.molstruc.2025.141903","DOIUrl":"10.1016/j.molstruc.2025.141903","url":null,"abstract":"<div><div>In order to effectively promote wound healing, endowing wound dressings with antibacterial function is a future challenge in this field. Nanometer magnesium oxide antibacterial agents are suitable for loading on wound dressing substrates because of its safety, large specific surface area and non-drug resistance. In this study, the double-layer hydrogel-nanofiber FSG-(MgONRs/PCL/PVP) antibacterial membranes used for wound dressing were prepared using PCL/PVP (CV) as nanofiber substrates, fish skin gelatin (FSG) as scaffolds and MgO nanorods (MgONRs) with positive charge as antibacterial agents by electrospinning technology. Characterizations such as scanning electron microscopy (SEM), transmission electron microscope (TEM), attenuated total reflection fourier transform infrared spectroscopy (ATR-FTIR), X-ray diffraction (XRD), thermogravimetric analysis (TGA) and energy dispersive X-ray spectrometer (EDS) indicated that MgONRs were physically and evenly loaded on the membranes, and the NRCV-2.5 with positive charge were smooth and homogeneous with an average diameter of 339.6 ± 135.7 nm. In addition, antibacterial and water absorption tests indicate that antibacterial rate of the NSCV-2.5 against <em>Escherichia coli</em> (<em>E. coli</em>) is 100 %, and the water absorption rate of the NSCV-2.5 reaches 413 g/g, which has great development potential in the field of wound dressing with antibacterial property and water absorption.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141903"},"PeriodicalIF":4.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551302","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":"Eco-friendly strategy for enhancing the surface properties of C38 steel using quinazoline-based inhibitors: Theoretical and experimental approach","authors":"Rajae Salim ,&nbsp;Rachid Salghi ,&nbsp;Elhachmia Ech-chihbi ,&nbsp;Noureddine Elboughdiri ,&nbsp;Ayoub Mouhib ,&nbsp;Noureddine Mazoir ,&nbsp;Mohamed Bakhouch ,&nbsp;Belkheir Hammouti ,&nbsp;Maryam Chafiq ,&nbsp;Ibrahim Mahariq ,&nbsp;Abdelkarim Chaouiki ,&nbsp;Jee-Hyun Kang ,&nbsp;Young Gun Ko","doi":"10.1016/j.molstruc.2025.141902","DOIUrl":"10.1016/j.molstruc.2025.141902","url":null,"abstract":"<div><div>While organic substances can significantly enhance engineering by protecting delicate metals from corrosive environments, the relationship between these substances and the processes involved in creating effective protective films is still not fully understood. Therefore, newly synthesized quinazoline compounds known as quinazolin-4(3H)-one (QZO) and 7-chloroquinazolin-4(3H)-one (CZO) were used as environmentally friendly inhibitors for C38 steel in a 15 % HCl solution. The goal was to manage the corrosion kinetics and investigate how the chloride atom influenced its interaction with the metal surface. Firstly Computational calculations based on density functional theory (DFT), density functional tight-binding (DFTB) and molecular dynamics (MD) simulations, were conducted to predict the interfacial mechanisms and adsorption behaviour of QZO and CZO on the metal surface. DFTB calculations indicate that CZO and QZO inhibitors adsorb parallel to the metal surface via heteroatoms and aromatic π-electrons, forming a robust protective layer that effectively mitigates corrosive attacks. Electrochemical corrosion assessments revealed enhanced stability against chloride ions, with the inhibitors facilitating the formation of a hybrid protective film. At a concentration of 10⁻³ M, the corrosion current densities for QZO and CZO were recorded at 60 × 10⁻⁶ A/cm² and 150 × 10⁻⁶ A/cm², respectively, while their corrosion resistance reached 573 Ω·cm² and 135 Ω·cm². Additionally, long-term immersion studies demonstrated exceptional stability, with a charge transfer resistance of 103 Ω·cm² after 48 h Furthermore, the electrochemical results revealed that QZO and CZO exhibited mixed-type characteristics, inhibiting cathodic and anodic reactions. Notably, QZO molecules demonstrated the highest inhibition performance compared to CZO, achieving a 96 % inhibition rate at a concentration of 10–⁻³ M. This inhibition behaviour can be attributed to the optimal arrangement of these molecules on the steel surface, effectively covering a large area. This enhanced performance is linked to the chloride atoms and the cyclic ring structure, which improves surface coverage. Additionally, the interaction mode between C38 steel and the inhibitors conformed to the Langmuir isotherm and involved physical-chemical interactions. SEM analysis further confirmed the presence of a protective layer, revealing numerous clusters on the surfaces of samples treated with QZO molecules. These results highlight the inhibitors’ potential for durable corrosion protection in harsh environments.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141902"},"PeriodicalIF":4.0,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551306","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":"Stimulus-responsive organic room temperature phosphorescence materials based on host-guest doping systems","authors":"Hua Feng ,&nbsp;Wanjuan Gao ,&nbsp;Dan Li ,&nbsp;Zhongmin Su","doi":"10.1016/j.molstruc.2025.141897","DOIUrl":"10.1016/j.molstruc.2025.141897","url":null,"abstract":"<div><div>Ultralong organic room temperature phosphorescence (RTP) materials are highly promising for various applications. Particularly, dynamic stimulus-responsive RTP materials are suitable for diverse cutting-edge technologies and meet practical needs, owing to the good reversibility, fast response and tunable luminescence ability. Host-guest doping systems provide a more competitive and promising strategy for the construction of stimulus-responsive RTP materials, because the characteristics of the host or guest and the intermolecular interactions between host and guest gives them dynamic reversible and stimulus-responsive property. In this review, we not only summarize recent progress of stimulus-responsive RTP materials based on host-guest doping systems, but also highlight the changes in intermolecular interaction, conformation, chemical structure and oxygen concentration playing the important role in corresponding stimulus-responsive RTP properties. Finally, the prospects and scientific challenges in this emergent field are discussed to provide helpful guidance for further development of advanced stimulus-responsive RTP materials based on host-guest systems.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141897"},"PeriodicalIF":4.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143535067","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":"Crystal structure, thermal stability, spectroscopy, and DFT studies of quaternary salts of N-halomethylated ammonium tetrafluoroborate","authors":"Deysy Andrea Molina-Giraldo ,&nbsp;Johan D. Lozano ,&nbsp;Rogelio Ocampo-Cardona ,&nbsp;Mario A. Macías ,&nbsp;Luz Amalia Rios-Vásquez","doi":"10.1016/j.molstruc.2025.141890","DOIUrl":"10.1016/j.molstruc.2025.141890","url":null,"abstract":"<div><div>Considering the great importance of quaternary ammonium tetrafluoroborate compounds due to their potential application in areas such as catalysis, electrochemistry, and materials chemistry, three new salts were prepared from analogous iodine salts using anion exchange reaction, in which the iodine salt was treated with AgBF₄ in methanol. The characterizations were performed by ¹H NMR and ¹³C NMR spectroscopy. Single crystals of C₄I⁺BF₄⁻ <strong>1a</strong> and C₅I⁺BF₄⁻ <strong>1b</strong> tetrafluoroborate salts were obtained by slow evaporation and their crystal structures were determined by single crystal X-ray diffraction. In <strong>1a</strong> and <strong>1b</strong>, the packing is mainly affected by Coulombic interactions and C<img>H‧‧‧F hydrogen bonds. Interestingly, C-I‧‧‧F interactions were detected where I and fluorine atoms act as Lewis acid and base, respectively. The thermal behavior of the compounds C₄I⁺BF₄⁻ <strong>1a</strong>, C₅I⁺BF₄⁻ <strong>1b</strong> and C₆I⁺BF₄⁻ <strong>1c</strong> was studied using TGA and DSC methods, showing excellent thermal stability up to 150 °C. Geometry optimizations and frequency calculations for <strong>1a, 1b</strong> and <strong>1c</strong> were performed at DFT level of theory by B3LYP method, employing the 6–311++G(d,p) and LANL2DZ mixed basis set. FT-IR vibrational spectra were analyzed for <strong>1a, 1b</strong> and <strong>1c</strong>, and the corresponding vibrational assignments were performed. Supporting information reports the complete calculated mode frequencies for each compound and the respective correlation with the observed modes in infrared (IR) spectroscopy is reported. Electronic molecular behavior was studied by the calculation of the frontier molecular orbitals and the global chemical reactivity descriptors were calculated, showing that the length of the alkyl chains influences their molecular reactivities. Electronic UV–Vis spectra were explained showing that mainly π → π* electronic transitions occur for these compounds. These calculations were contrasted with experimental data showing excellent congruence demonstrating that calculations were performed adequately.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141890"},"PeriodicalIF":4.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143535074","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 of N-acylsulfonamide chromone derivatives as efficient anti-Candida albicans agents","authors":"Yingqi Qiu ,&nbsp;Jiahao Lu ,&nbsp;Chenhao Zhao ,&nbsp;Yuqiang Xiang ,&nbsp;Aiqun Wu ,&nbsp;Liqun Shen ,&nbsp;Haiou Jiang","doi":"10.1016/j.molstruc.2025.141887","DOIUrl":"10.1016/j.molstruc.2025.141887","url":null,"abstract":"<div><div>32 novel N-acylsulfonamide chromone derivatives were designed and synthesized. Their properties were theoretically investigated using Density Functional Theory (DFT) calculations at the B3LYP/6–311++G(d,p) level. Frontier molecular orbital (FMO) analysis highlighted charge transfer capabilities, while electrostatic potential (ESP) pinpointed nucleophilic/electrophilic active sites governing molecular interactions. Using techniques from cell biology and optical imaging, we explored the antifungal mechanisms of these synthesized compounds against Candida albicans. Experimental results showed that N-acylsulfonamide chromones disrupt the permeability of the Candida albicans cell membrane and the integrity of the cell wall, subsequently affecting the normal energy metabolism of the cells and leading to fungal cell death. Moreover, molecular docking and molecular dynamics simulations revealed stable binding of lead compounds to Candida albicans CYP51 (Sterol 14α-demethylase), with binding energies (−10.9 to −12.1 kcal/mol) and low RMSD fluctuations (&lt;1.0 Å). In conclusion, N-acylsulfonamide chromones show great potential as candidates for the development of new antifungal drugs to treat Candida albicans infections.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141887"},"PeriodicalIF":4.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534896","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}