Journal of Molecular Structure最新文献

{"title":"Organic fluorescent molecules based on coumarin acylhydrazone with acidochromic luminescence and their application as anti-counterfeiting materials","authors":"Yongcheng Feng,&nbsp;Haijiao Sun,&nbsp;Shulei Zhang,&nbsp;Ruizhen Ji,&nbsp;Ying Fang,&nbsp;Kun-Peng Wang,&nbsp;Debao Wang,&nbsp;Shaojin Chen,&nbsp;Zhi-Qiang Hu","doi":"10.1016/j.molstruc.2025.142178","DOIUrl":"10.1016/j.molstruc.2025.142178","url":null,"abstract":"<div><div>Stimuli-responsive organic luminescent materials have attracted much attention for their practical application in many fields. Acidochromic materials show color or fluorescence changes with the stimuli of external acid, and have wide applications in information encryption and anti-counterfeiting technology. In this work, two coumarin acylhydrazone derivatives were designed and synthesized. These compounds can emit strong blue fluorescence in weakly polar solvents with high fluorescence quantum yield, and show red-shifted fluorescence in highly polar solvents with low intensity, which is characterized as solvatochromism. The DFT calculations show that these molecules have a significant difference in HOMO and LUMO distributions, which suggests that they have the property of intramolecular charge transfer. Further studies showed that these compounds also possessed acidochromic properties. After encountering trifluoroacetic acid, the fluorescence intensity of these compounds could gradually decrease. The solutions of these compounds can be used as security inks. The fluorescent powders prepared from these compounds and montmorillonite showed a significantly different sensitivity to trifluoroacetic acid, and can be used as information encryption and anti-counterfeiting fluorescent materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142178"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726199","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 new antitumor platinum(II) complex containing metformin drug: Synthesis, characterization, cellular responses, and theoretical study","authors":"Neda Hosseinpour Moghadam ,&nbsp;Sadegh Salehzadeh ,&nbsp;Reza Kia ,&nbsp;Nahid Shahabadi ,&nbsp;Jamshid Karimi ,&nbsp;Samaneh Hokmi ,&nbsp;Samaneh Sanei Movafagh","doi":"10.1016/j.molstruc.2025.142131","DOIUrl":"10.1016/j.molstruc.2025.142131","url":null,"abstract":"<div><div>[Pt(Met)(DMSO)Cl][PtCl₃(DMSO)] complex, where Met corresponds to metformin drug, was synthesized and characterized using UV–visible spectroscopic, FT-IR spectroscopic, elemental analysis, conductivity measurements and X-ray single-crystal diffraction techniques. The binding affinity of the platinum complex with DNA was explored by adopting competitive fluorescence spectroscopy, the effect of ionic strength, and viscosity measurements. The results revealed that the platinum complex interacts with DNA via a groove binding mode.</div><div>The <em>in vitro</em> cytotoxic property of the platinum complex was evaluated in HCT-116 (human colon cancer cells). Compared with gefitinib, which is a common anticancer drug and has an IC50 value of 9.33 μg/mL on the HCT-116 cells, the IC50 value of the platinum complex synthesized in this work is 6.35 μg/mL. Thus, the present platinum complex can be potentially used for cancer chemotherapy. The nature of metal-ligand bonds in the complexes was investigated using energy decomposition analyses (EDA). The results of EDA calculations at BP86-D3/TZ2P(ZORA) level of theory confirmed that the contribution of the term ΔE_elstat in ΔE_int value is about 60–62 %, indicating that in all complexes the metal-ligand bonds are mostly electrostatic in nature.</div><div>Furthermore, molecular docking studies were carried out using DNA structure (PDB ID: <span><span>1BNA</span><svg><path></path></svg></span>) to clarify the molecular affinity between various optimized analogs of platinum complexes and DNA. The results show that [Pt(Met)Cl(DMSO)] can form two hydrogen bonds with DNA, while other analogs form only one hydrogen bond with DNA.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142131"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734945","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":"Regulating the Si/Al ratio of g-C3N4/HBeta to improve adsorption and catalytic activity for enhancing photocatalytic pollutant degradation and H2 production","authors":"RuoKun Jia ,&nbsp;PengPeng Wang ,&nbsp;XiaoHang Yang ,&nbsp;DuMin Li ,&nbsp;JianGuo Qiao ,&nbsp;TianXiang Li ,&nbsp;JiaHui Chen","doi":"10.1016/j.molstruc.2025.142156","DOIUrl":"10.1016/j.molstruc.2025.142156","url":null,"abstract":"<div><div>The rational modulation of the Si/Al ratio within molecular sieves holds utmost significance for augmenting photocatalytic activity. In this context, g-C₃N₄/HBeta composite photocatalysts were synthesised via a straightforward in situ thermal polymerisation procedure employing HBeta molecular sieves possessing multiple active sites and diverse Si/Al ratios. Through the variation of Si/Al ratios, the adsorption capacity, photogenerated carrier complexation efficiency, and active site characteristics could be effectively manipulated. The catalyst with the smallest Si/Al ratio (HBeta₂₅) exhibited the highest catalytic activity, with a hydrogen production efficiency of 2.346 mmol g⁻¹. This value was 4.9 times higher than that of pure g-C₃N₄, and the degradation efficiency of RhB was 3 times that of pure g-C₃N₄. The catalytic proficiency was principally validated by employing a comprehensive suite of techniques, including XPS, BET, SEM, and NH₃-TPD. Our results demonstrate for the first time the strong potential of zeolite Si/Al ratio to modulate the catalytic activity of photocatalysts.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142156"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714773","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":"Integrated experimental and computational investigations of crystal structure, and photophysical properties of 2,7-dibromo-9-(4-halobenzylidene)-9H-fluorene frameworks","authors":"Miriam F. Beristain ,&nbsp;Enrique Pérez-Gutiérrez ,&nbsp;Margarita Cerón ,&nbsp;Perumal Venkatesan ,&nbsp;Subbiah Thamotharan ,&nbsp;M. Judith Percino","doi":"10.1016/j.molstruc.2025.142171","DOIUrl":"10.1016/j.molstruc.2025.142171","url":null,"abstract":"<div><div>2,7-dibromo-9-(4-halobenzylidene)-9H-fluorene derivatives (<strong>1–4</strong>) were synthesized via 1,8-diazabicyclo[5.4.0]undec‑7-ene (DBU) mediated condensation reaction between 2,7-dibromofluorene, and 4-fluoro/chloro/bromobenzaldehyde. Compounds <strong>1–4</strong> were characterized by FT-IR, UV–Vis, ¹H and ¹³CNMR spectral techniques. 2,7-Dibromo-9-(4-chlorobenzyli dene)-9H-fluorene (<strong>3</strong>) was characterized by single crystal X-ray diffraction analysis. Crystal packing of <strong>3</strong> stabilized by the intermolecular C–H···Br/Cl and π-stacking and the Br···Br interaction. The energetics of intermolecular dimers in the crystal packing of <strong>3</strong> was analyzed by CLP-PIXEL energy and density functional theory (DFT) calculations. The nature of Br···Br bond (Type II halogen bond) was characterized by molecular electrostatic surface potential and deformation electron density map. Different noncovalent interactions in various molecular dimers were characterized using theoretical charge density analysis. Also, the photophysical properties of <strong>1–4</strong> was experimentally analyzed and compared with DFT results are reported. The λ_max of <strong>1–4</strong> was red shifted compared with 2,7-dibromofluorene (<strong>DBF</strong>). Which might be due to the extended conjugation of molecule which arises from the benzylidene unit in <strong>1–4</strong>. The Frontier Molecular Orbitals (FMO's), density of states (DOS), electronic properties and global reactivity descriptors are calculated, and experimental band gap values obtained from the electrochemical method, are reported. Experimental band gap value indicates that it in the following order: <strong>1</strong>∼<strong>2</strong> &gt; <strong>3</strong> &gt; <strong>4</strong> (i.e. <em>H</em> ≈ <em>F</em>&gt;Cl&gt;Br) and it shows the influence halogen substitution in <strong>1–4</strong>.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142171"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734843","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":"Ferrocene-containing tetrahydropyridazines via domino chemistry","authors":"Kyrylo I. Tymoshenko ,&nbsp;Svitlana V. Shishkina ,&nbsp;Vitalii A. Palchykov","doi":"10.1016/j.molstruc.2025.142145","DOIUrl":"10.1016/j.molstruc.2025.142145","url":null,"abstract":"<div><div>Since its discovery over 70 years ago, ferrocene has played a pivotal role in nearly every facet of synthetic chemistry, spanning materials science to medicinal chemistry. The unique properties of ferrocene and its derivatives have unsurprisingly made them privileged structures in asymmetric catalysis, the synthesis of biologically active compounds, and components for organoelectronics. In this work, we present a straightforward method for synthesizing ferrocene-based tetrahydropyridazines <em>via</em> a one-pot, base-catalyzed domino condensation of 4‑chloro-1-ferrocenylbutan-1-one with monosubstituted hydrazines. Methanol was identified as the optimal solvent for reactions with arylhydrazines, while benzene yielded the best results for reactions involving alkylhydrazines.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142145"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737940","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":"Novel palladium(II) complexes of dipodal bis(1,3,4-oxadiazole-5-thione) ligands: Syntheses, characterization, in vitro antiproliferative activity, DNA binding interactions, and theoretical insights","authors":"Somayeh Karami,&nbsp;Mitra Ghassemzadeh,&nbsp;Mahboube Eslami Moghadam,&nbsp;Farshid Mohsenzadeh","doi":"10.1016/j.molstruc.2025.142160","DOIUrl":"10.1016/j.molstruc.2025.142160","url":null,"abstract":"<div><div>The synthesis of two new palladium complexes of dipodal 2-mercapto-1,3,4-oxadiazole derivatives, [<strong>L1</strong>PdCl₂]₂ (<strong>C1, L1</strong>: 1,3-<em>bis</em>(5-thio-1,3,4-oxadiazol-2-<em>yl</em>)benzene, and [<strong>L2</strong>PdCl₂]₂ (<strong>C2, L2:</strong> 1,4-<em>bis</em>(5-thio-1,3,4-oxadiazol-2-<em>yl</em>)benzene have been reported. Both complexes were characterized by using a series of techniques including elemental analysis, ATR-IR, FAR-IR, ¹H and ¹³C NMR spectroscopy, ESI- and HR-MS spectrometry, UV–Vis spectroscopy, and XPS analysis. The <em>in vitro</em> biological anticancer activity of palladium(II) complexes and their related ligands against human breast cancer cell line (MCF-7) and the human breast normal cell line (MCF-10A) has been investigated. According to the antiproliferation assays, complexes <strong>C1</strong> and <strong>C2</strong> (IC₅₀ 75 ± 4 µМ and 88 ± 2 µМ, respectively) exhibited higher antitumor activity compared to their corresponding ligands (IC₅₀ values of 181 ± 15 µМ for <strong>L1</strong> and 192 ± 11 µМ for <strong>L2</strong>). Both palladium(II) complexes exhibited low toxicity (≥180 μM) against the MCF-10A normal cell line. The cytotoxic efficiency of <strong>C1</strong> was compared to that of the anticancer drug oxaliplatin. Density functional theory (DFT) calculations were performed to predict the chemical reactivity of the synthesized compounds. Furthermore, the mode of binding of <strong>L1, L2, C1</strong> and <strong>C2</strong> with DNA was investigated using electronic absorption monitoring, viscosity measurements, and molecular docking simulations. These investigations suggest that both ligands and complexes bind to DNA within the minor grooves. The results indicated that amide nitrogen, ether oxygen, thionic sulfur, and chlorine atoms as well as the aromatic rings of the ligands and their complexes are responsible for their groove binding and intercalation to DNA <strong>1BNA</strong> and DNA <strong>1Z3F</strong> conformations.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142160"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737941","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 furan-based pyrazoline as an anticancer agent: An in vitro and in silico approach toward COX-2 inhibition","authors":"Tegar Asanda Ghifari ,&nbsp;Fia Fathiana Wulan ,&nbsp;Endang Astuti ,&nbsp;Venty Suryanti ,&nbsp;Daratu Eviana Kusuma Putri ,&nbsp;Hadi Nur ,&nbsp;Tutik Dwi Wahyuningsih","doi":"10.1016/j.molstruc.2025.142125","DOIUrl":"10.1016/j.molstruc.2025.142125","url":null,"abstract":"<div><div>Pyrazoline is a versatile heterocyclic compound known for its easy synthesis and structural modification, making it an excellent framework for enhancing biological activity. The incorporation of additional heterocyclic systems, such as furan, has significantly improved its anticancer potential, offering a promising avenue for developing new therapeutic agents. In this study, furan-based pyrazoline derivatives were synthesized <em>via</em> reflux using chalcone intermediates. Their structures were confirmed by gas chromatography–mass spectrometry (GC–MS), Fourier transform infrared (FTIR), proton and carbon nuclear magnetic resonance (¹H- and ¹³C-NMR) spectroscopy. The anticancer activities of eight pyrazoline derivatives (<strong>4a–4h</strong>) were investigated using the MTT assay against HeLa, WiDr, MCF-7, and T47D cancer cell lines, with normal Vero cells as a control to evaluate their selectivity. Among these compounds, 3-(furan-2-yl)-5-(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole (<strong>4d</strong>) demonstrated the best anticancer activity, with half-maximal inhibitory concentration values of 1.07 and 2.25 µg/mL against HeLa and WiDr cells, respectively, and a selectivity index &gt; 100. Molecular docking analysis of <strong>4d</strong> with cyclooxygenase-2 revealed a binding affinity of −9.7 kcal/mol. Thus, further molecular dynamics simulations confirmed stable interactions with the formation of persistent hydrogen bonds with the Ser530 residue. Pharmacokinetic predictions indicated good absorption and distribution profiles, although <strong>4d</strong> is probably metabolized by the CYP3A4 enzyme in the liver. These findings suggest that compound <strong>4d</strong> is a promising lead compound for further development as a selective anticancer agent.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142125"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734845","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 pyrene-based fluorescent probe for cysteine detection in the presence of other biothiols and its application in living cells","authors":"Mengzhou Wang,&nbsp;Jiayao Du,&nbsp;Yuefeng Ye,&nbsp;Guangzhou Lin,&nbsp;Chengyuan Liang,&nbsp;Wei Liu","doi":"10.1016/j.molstruc.2025.142095","DOIUrl":"10.1016/j.molstruc.2025.142095","url":null,"abstract":"<div><div>A novel fluorescent probe (<em>E</em>)-3-(pyrazin-2-yl)-1-(pyren-1-yl)prop‑2-en-1-one, (<strong>PPP</strong>), which pyrene structure attached to pyrazine derivative, was designed for detection of cysteine (Cys) since it plays an important role in many physiological and pathological processes. The results indicated that probe <strong>PPP</strong> could monitor Cys in the presence of other biothiols such as glutathione (GSH) and homocysteine (Hcy) under mild conditions. Furthermore, the probe <strong>PPP</strong> was successfully applied for cellular imaging and specific fluorescence detection of Cys in TE-1 cells with negligible cytotoxicity, which also helps to further understand the pathological process of related diseases.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142095"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737944","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 novel α-carboxylate-β-bismethylsulfanyl pyrazolyl Schiff base derivatives: Targeting DNA gyrase in antibacterial activity","authors":"Ankita Garg ,&nbsp;Dolar Dureja ,&nbsp;Anjali Vijeata ,&nbsp;Ganga Ram Chaudhary ,&nbsp;Shiwani Berry ,&nbsp;Savita Chaudhary ,&nbsp;Aman Bhalla","doi":"10.1016/j.molstruc.2025.141954","DOIUrl":"10.1016/j.molstruc.2025.141954","url":null,"abstract":"<div><div>Microbial infections pose a significant threat to human health, often necessitating the use of potent antimicrobial agents for treatment. In this study, a novel series of α-carboxylate-β-<em>bis</em>methylsulfanyl pyrazolyl Schiff base derivatives <strong>6a-d</strong> were synthesized and characterized through a combination of analytical techniques, including FT-IR, ¹H and ¹³C NMR, mass spectrometry and single-crystal X-ray crystallography. Through crystallographic scrutiny, it was unveiled that α-carboxylate-β-bismethylsulfanyl pyrazolyl aldehyde <strong>5</strong> is adopted in a monoclinic I2/a space group, while its Schiff base <strong>6c</strong> is crystallized in the orthorhombic Pbca space group. The synthesized Schiff base derivatives <strong>6a</strong>-<strong>d</strong> were subsequently assessed for their antibacterial efficacy targeting DNA gyrase protein against one gram-positive bacterium (<em>Staphylococcus aureus</em> MTCC-1430) and three gram-negative bacteria (<em>Escherichia coli</em> MTCC-1610, <em>Pseudomonas aeruginosa</em> MTCC-1934, and <em>Salmonella typhi</em> MTCC-3216). All compounds had substantial antibacterial efficacy against all bacterial strains; however, compound <strong>6b</strong> exhibited noticeable efficacy against all gram-negative strains, whereas compound <strong>6d</strong> disclosed the highest antibacterial potential against gram-positive strains. The electronic characteristics of the compounds were analysed utilizing density functional theory (DFT), focusing on the determination of HOMO-LUMO energy gaps, molecular electrostatic potential (MEP) maps, and global reactivity descriptors. Molecular docking studies reinforced the promising antibacterial potential of these Schiff base derivatives, revealing favourable binding interactions of the Schiff base derivatives with bacterial target proteins. Additionally, drug-likeness and toxicity assessments were conducted to determine the suitability of these compounds as potential therapeutic agents. Based on these findings, it is suggested that the synthesized derivatives could serve as a promising scaffold for the advancement of novel antibacterial therapies.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 141954"},"PeriodicalIF":4.0,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726198","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":"High energy density with low mechanical sensitivity: A novel energetic cocrystal composed of CL-20 and FOX-7 obtained by electrostatic spray method","authors":"Guiyun Hang,&nbsp;Jintao Wang,&nbsp;Tao Wang,&nbsp;Haijian Xue,&nbsp;Huiming Shen,&nbsp;Wenli Yu","doi":"10.1016/j.molstruc.2025.142138","DOIUrl":"10.1016/j.molstruc.2025.142138","url":null,"abstract":"<div><div>Cocrystallization technique is an effective strategy to tune performances of materials and it has been proved to be a novel and promising approach to decrease mechanical sensitivity and improve physicochemical properties of energetic compounds. In this work, based on the high energy density compound 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12- hexaazaisowurtzitane (CL-20) and insensitive energetic compound 1,1-diamino-2,2-dinitroethylene (FOX-7), a novel CL-20/FOX-7 cocrystal (molar ratio 1:1) was prepared by electrostatic spray method and the crystal structure, thermal behavior, mechanical sensitivity and energetic property were characterized and the intermolecular interaction was analyzed. Scanning electron microscopy (SEM) reveals that the cocrystal has smooth crystal surface, the particle size is within 1 μm∼5 μm, and the crystal morphology is different from CL-20 and FOX-7. Powder X-ray diffraction (PXRD) indicates that a new substance is formed between CL-20 and FOX-7. Fourier transform infrared spectroscopy (FT-IR) illustrates that the absorption peaks in cocrystal is shifted from 5 cm⁻¹ to 10 cm⁻¹, meaning that intermolecular interaction is formed. Differential scanning calorimetry (DSC) results declares that the melting point of cocrystal is 7.5 °C higher than FOX-7, while the thermal decomposition temperature is decreased by 7.0 °C. The mechanical sensitivity indicates that compared with raw CL-20, the impact sensitivity of CL-20/FOX-7 cocrystal is decreased by 64 %, drop height is increased by 31 cm and friction sensitivity is decreased by 68 %. The predicted crystal density, and detonation parameters of CL-20/FOX-7 energetic cocrystal are 1.928 g/cm³, 9178 m/s, 40.44 GPa, these parameters are higher than HMX, implying that this cocrystal has high energy density. The intermolecular interactions in CL-20/FOX-7 cocrystal mainly include hydrogen bonding and van der Waals (vdW) forces. Therefore, the CL-20/FOX-7 cocrystal is a novel energetic material with high energy density and low mechanical sensitivity, and it has wide application prospect in the near future.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142138"},"PeriodicalIF":4.0,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705258","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}