Journal of Molecular Structure最新文献

{"title":"Mn-doped Ho2O3 nanoparticles: Structural, linear and nonlinear optical property enhancements for advanced optoelectronic applications","authors":"B. Riyani ,&nbsp;F. Nekkach ,&nbsp;A. Boutahar ,&nbsp;H. Lemziouka","doi":"10.1016/j.molstruc.2025.142301","DOIUrl":"10.1016/j.molstruc.2025.142301","url":null,"abstract":"<div><div>We report on the structural, linear and nonlinear optical properties of Mn-doped Ho_2-xMn_xO₃ (<em>x</em> = 0.00, 0.05, and 0.10) powders prepared by sol-gel technique. Investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), Raman spectra and UV–visible spectroscopy measurements. The Rietveld refinements program showed that all the compounds crystallize in the bixbyite crystal structure. As the Mn content increases, the bandgap energy exhibits a lowering from 3.2691 eV to 2.7470 eV as the size of the nanoparticle increases from 32.10 to 48.89 nm. Additionally, we conducted an analysis relating Urbach energy, refractive index, dielectric coefficient, and optical conductivity to the Mn content within the structure. Furthermore, we explored nonlinear optical parameters, including oscillator energy, dispersion energy, static refractive index, and third-order nonlinear optical susceptibility, all as functions of Mn content. The bandgap energy and the effective oscillator energy decreased while The Urbach energy, the dispersion energy, the refractive index and the dielectric constant increased with increasing Mn %. Based on these linear and nonlinear optical properties, Ho_2-xMn_xO₃ is presented as a good choice and a promising candidate for advanced photonic and optoelectronic applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142301"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842815","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and crystal structure of methylphosphonic dichloride and N,N-diethyl-P-methylphosphonamidic chloride","authors":"Almaz A. Zagidullin ,&nbsp;Farida F. Naileva ,&nbsp;Robert R. Fayzullin ,&nbsp;Daut R. Islamov ,&nbsp;Vasily A. Miluykov","doi":"10.1016/j.molstruc.2025.142323","DOIUrl":"10.1016/j.molstruc.2025.142323","url":null,"abstract":"<div><div>A method for synthesizing <em>N,N</em>-diethyl-<em>P</em>-methylphosphonamidic chloride via the reaction of methylphosphonic dichloride with diethylamine is presented. The structures of methylphosphonic dichloride and <em>N,N</em>-diethyl-<em>P</em>-methylphosphonamidic chloride were confirmed using single-crystal X-ray diffraction, as well as nuclear magnetic resonance and infrared spectroscopies. The formation of the 3D crystal structure is facilitated to the multiple nonclassical hydrogen bonds formed between the oxygen atom of the P=O group and the hydrogen atoms of the P–CH₃ methyl group.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142323"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835341","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":"Evaluation of the interaction of food dye fast green FCF with the digestive enzyme trypsin","authors":"Duygu İnci Özbağcı ,&nbsp;Sevinç İlkar Erdağı ,&nbsp;Rahmiye Aydın","doi":"10.1016/j.molstruc.2025.142344","DOIUrl":"10.1016/j.molstruc.2025.142344","url":null,"abstract":"<div><div>Fast green FCF (FCF) is used for dyes, cosmetics, drugs, and food. Due to the adverse effects of dyes on human macromolecules, these effects need to be investigated to obtain clear information on the harmful effects of these dyes. Trypsin is one of the main digestive enzymes. Researching the interaction between the two essentials for human health. The effects of the FCF on the structure and activity of the trypsin were carried out using electronic absorption and fluorescence spectroscopy (type of quenching, binding constant, number of binding locations, thermodynamic parameters, synchronous fluorescence, FRET analysis, 2D, and 3D fluorescence analysis, effect of coexistent drugs and metal ions), FTIR, thermal stability, kinetic and molecular docking techniques. Fluorescence quenching and electronic absorption results showed that the quenching process was a static mode. The bonding process's main driving force was hydrogen bonding and van der Waals forces with negative enthalpy and entropy changes. Synchronous, 2D and 3D fluorescence analyses suggested that the binding of the FCF to trypsin leads to some microenvironmental and conformational changes in the enzyme. The thermal stability study indicated that the FCF and the trypsin interaction could lead to a higher T_m point and stability for the enzyme. Additionally, kinetic studies showed that the FCF inhibited the trypsin activity in a mixed inhibition model. Molecular docking studies validated the above experimental results. Molecular docking simulations were conducted to assess the interactions between the FCF and the amino acid residues of trypsin. The findings demonstrate strong binding affinity scores within the active site of trypsin, which agree with fluorescence quenching, thermodynamic analyses, and solvent-accessible surface area (SASA) calculations. This consistency suggests that docking can effectively validate experimental observations, providing complementary insights into the molecular interactions governing the FCF binding and its potential impact on enzyme activity.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142344"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143821010","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 N4-substituted and C2-disubstituted 1,4-benzothiazine-1,1-dioxide derivatives: Integrative computational strategies for breast cancer therapy","authors":"Ezaddine Irrou ,&nbsp;Younesse Ait Elmachkouri ,&nbsp;Soukaina El Haddad ,&nbsp;Bharath Kumar Chagaleti ,&nbsp;Joel T. Mague ,&nbsp;Kathiravan MK ,&nbsp;Saad H. Alotaibi ,&nbsp;Sobhi M. Gomha ,&nbsp;Ali Oubella ,&nbsp;Ouachtak Hassan ,&nbsp;Nada Kheira Sebbar ,&nbsp;Mohamed Labd Taha","doi":"10.1016/j.molstruc.2025.142310","DOIUrl":"10.1016/j.molstruc.2025.142310","url":null,"abstract":"<div><div>This study presents a straightforward and efficient synthetic method for the preparation of 1,4-benzothiazine-3-one-1,1-dioxide derivatives, specifically N₄-substituted compounds <strong>3a-c</strong> and C₂-disubstituted compounds <strong>4–12</strong>, which were obtained via alkylation reactions with monobrominated agents following activation of the methylinic protons at the C₂ position through the transformation of sulfur into a sulfone group. All synthesized compounds were characterized by their ¹H- and ¹³C-NMR spectral data and HRMS analysis. Furthermore, compounds <strong>3c, 4, 5, 9</strong>, and <strong>11</strong> additionally confirmed by single-crystal X-ray diffraction analysis. The synthesized compounds were evaluated through <em>in silico</em> studies, including network pharmacology for bioactivity, toxicity prediction, physicochemical properties, molecular docking, and molecular dynamics simulations. All designed compounds (<strong>3c, 4–12</strong>) exhibited favorable physicochemical properties. Molecular docking studies revealed favorable interactions between compounds <strong>7</strong> and <strong>10</strong> with the target protein AKT1. Compounds <strong>7</strong> and <strong>10</strong> showed the most favorable docking scores with low-energy conformations (-8.02 kcal/mol and -8.29 kcal/mol, respectively), compared to the standard drug Capivasertib (-8.40 kcal/mol). Molecular dynamics analysis showed that compound <strong>7</strong> demonstrated the most stable ligand RMSD and a compact molecular conformation, highlighting its potential as a lead candidate for targeting AKT1.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142310"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143821012","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":"Antimicrobial assessment and computational investigation of newly designed and synthesized Schiff base of chloroformylated chromene-sulfonamide derivatives against bacterial DNA gyrase","authors":"Kakarla Pakeeraiah ,&nbsp;Pragyan Paramita Swain ,&nbsp;Suvadeep Mal ,&nbsp;Swagata Pattanaik ,&nbsp;Rajesh Kumar Sahoo ,&nbsp;Pratap Kumar Sahu ,&nbsp;Sudhir Kumar Paidesetty","doi":"10.1016/j.molstruc.2025.142313","DOIUrl":"10.1016/j.molstruc.2025.142313","url":null,"abstract":"<div><div>Antimicrobial resistance, being listed among the top 10 threats globally, not only costing both health systems and national economies overall, but also forcing antimicrobial drug development pipeline to shake and break, pointing out the need for developing new drug candidates that overcome resistance. The present study represents the antibacterial assessment of newly designed and synthesized Schiff base derivatives of chloroformylated chromene-sulfonamides. Applying a combination of synthetic chemistry and extensive computational investigations, the structural properties and biological activities of the synthesized chromene-sulfonamides have been assessed. Molecular docking and density functional theory (DFT) studies were performed to explore the interaction of the synthesized chromene-sulfonamide derivatives with bacterial DNA gyrase, a crucial target for antibiotic development. Our findings indicate that several Schiff bases have foremost binding affinities and favourable interaction profiles with DNA gyrase, signifying their potency as novel antimicrobial agents. <em>In vitro</em> antimicrobial assay further demonstrated the efficacy of the synthesised compounds against various bacterial strains including resistant <em>K. pneumoniae</em>, highlighting their promising role in combating antibiotic resistance. Among the series, compound bearing sulfadoxine (<strong>5d)</strong> and<strong>,</strong> sulfamethoxazole <strong>(5g)</strong> showed potency better than standard antibiotic, novobiocin. This study underscores the importance to integrate computational approaches with experimental validations in the discovery of new therapeutic agents against bacterial infections.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142313"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842808","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":"Biosynthesis of BiFeO3 for BiFeO3@Ag-S-CH2-COOH as the nanocatalyst for one-pot synthesis of 2, 3-dihydroquinazolin-4(1H)-ones and their anti-blood cancer activity","authors":"Shankar Pralhadrao Phulwale ,&nbsp;Shivaji Devrao Waghmare ,&nbsp;Akshay Pandurang Gurav ,&nbsp;Krishna Chaitanya Gunturu ,&nbsp;Shankar Poshatti Hangirgekar","doi":"10.1016/j.molstruc.2025.142288","DOIUrl":"10.1016/j.molstruc.2025.142288","url":null,"abstract":"<div><div>In this research, BiFeO₃ nanoparticles were synthesized using an extract from the leaves of <em>Abelmoschus esculentus</em> L. Moreover a novel BiFeO₃@Ag-S-CH₂-COOH nanocatalyst was developed through biosynthesis of BiFeO₃ and successfully employed for the one-pot synthesis of 2,3-dihydroquinazolin-4(1H)-ones. The BiFeO₃@Ag-S-CH₂-COOH nanocatalyst was characterized using Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), Brunauer-Emmett-Teller (BET) analysis, high-resolution transmission electron microscopy (HR-TEM), field emission scanning electron microscopy (FE-SEM), energy-dispersive X-ray spectroscopy (EDX), thermogravimetric analysis-differential thermal analysis (TGA-DTA), and X-ray photoelectron spectroscopy (XPS) techniques. The greener BiFeO₃@Ag-S-CH₂-COOH nanoparticles demonstrated remarkable catalytic efficiency in the production of 2,3-dihydroquinazolin-4(1H)-ones. These magnetic nanoparticles exhibited excellent catalytic efficiency, could be readily separated with an external magnet and maintained high reusability with minimal decline in activity. The structures of the synthesized 2,3-dihydroquinazolin-4(1H)-one derivatives were validated using FT-IR, ¹H and ¹³C nuclear magnetic resonance (NMR), and mass spectrometry. Furthermore, these compounds were assessed for their anticancer activity against the NALM-19 blood cancer cell line.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142288"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835333","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, characterization and biological evaluation of new thiadiazole derivatives: Antibacterial, antifungal, antioxidant, anticancer, simulation studies","authors":"Kamala Raj Sunitha ,&nbsp;Smitha Nair ,&nbsp;Mohamed Hefnawy ,&nbsp;Marcello Locatelli ,&nbsp;Imran Ali","doi":"10.1016/j.molstruc.2025.142332","DOIUrl":"10.1016/j.molstruc.2025.142332","url":null,"abstract":"<div><div>Due to the growing resistance of some drugs and the need for safe chemotherapeutic agents, five new compounds (<strong>VII_1–5</strong>) were synthesized and characterized by elemental analysis, FT-IR, ¹H and ¹³C NMR techniques. The compounds were tested for their antibacterial, antifungal, antioxidant and anticancer activities. Among the reported compounds, <strong>VII₅</strong> molecule showed excellent antibacterial, antifungal, antioxidant and anticancer activities. Also, compound <strong>VII₅</strong> did not show any toxic effect on normal mouse fibroblast cells. In the case of antioxidant activities, the IC₅₀ values (μg/mL) of molecule <strong>VII₅</strong> and ascorbic acid with DPPH were 277.27 and 393.48 while these values with FRAP were 218.52 and 518.10, respectively. The IC₅₀ values (μg/mL) of compounds <strong>VII₅</strong> with Colon (HCT116), Lung (A549), Breast (MCF-7) and Fibroblast (L929) were 76.06, 121.25, 37.5 and 461.36, respectively. The simulation study confirmed strong binding to DNA through hydrogen bonding and hydrophobic interactions. The affinity energy was -5.4 kcal/mol with 4 hydrogen bonds. Ultimately, it was concluded that the synthesized compound <strong>VII₅</strong> exhibited a broad spectrum of biological activities and has potential therapeutic applications for various diseases like fungal infections and cancer in comparison to conventional medication.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142332"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848397","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":"Azido acetylated-glucosamine Schiff base copper complexes accumulate in cancer cells and induce apoptosis in vitro:High selective cytotoxicity against HepG-2 cells","authors":"Guang-Huan Liu ,&nbsp;Meng-Ze Li ,&nbsp;Xin-Yue Cui ,&nbsp;Yong-Po Zhang ,&nbsp;Jin-Zhong Zhao ,&nbsp;Ai-Qin Yue ,&nbsp;Wei-Jun Du ,&nbsp;Chun-Yan Gao","doi":"10.1016/j.molstruc.2025.142348","DOIUrl":"10.1016/j.molstruc.2025.142348","url":null,"abstract":"<div><div>In this study, two new ligands and three copper complexes based on the azido acetylated-glucosamine Schiff base skeleton were synthesized and characterized by NMR, IR, HRMS and X-ray crystallography. The structure-activity relationship of the three complexes was comparative studied regarding their anticancer activity by in vitro cell experiments. The results of MTT assay showed that the three complexes all exhibited observably inhibitory activity against tested cancer cells. Especially for <strong>Cu-1</strong>, IC₅₀ value was 2.54 μg/mL and the selection index of HepG-2 cells is 6.55, showing high selective cytotoxicity against HepG-2 cells. Hoechst 33342 staining, JC-1 staining and Rhodamine 123 staining showed that <strong>Cu-1</strong> accelerated apoptosis of cancer cells through mitochondrial pathway. Furthermore, the complexes can obviously inhibit the migration, invasion and the angiogenesis. The results suggest that <strong>Cu-1</strong> is a promising potential candidate for the treatment of liver cancer.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142348"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824391","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":"Synthetic routes for novel annulated chromeno[3,2:5,6]pyrido[2,3-d] imidazo[1,2-a]pyrimidines: Design, characterization, antimicrobial efficiency and theoretical studies","authors":"Mohamed Abdel-Megid ,&nbsp;Al-Shimaa Badran ,&nbsp;Magdy A. Ibrahim","doi":"10.1016/j.molstruc.2025.142347","DOIUrl":"10.1016/j.molstruc.2025.142347","url":null,"abstract":"<div><div>The novel annulated chromeno[3,2:5,6]pyrido[2,3-d]imidazo[1,2-<em>a</em>]pyrimidines <strong>4</strong>–<strong>7</strong> were efficiently synthesized from condensation reaction of the key precursor <strong>3</strong> with a variety of 1,2-bielectrophilic reagents namely 1,2-dichloroethane, oxalyl chloride, chloroacetic acid and chloroacetone. The antimicrobial activity of the prepared compounds <em>in vitro</em> against some microbial strains revealed significant efficiency especially compounds <strong>5</strong> and <strong>7</strong>. Using analytical and spectral results, the structures of the synthesized products were established. DFT/B3LYP/6–311++<em>G</em>(d,p) basis set was used to compute HOMO and LUMO energies and global reactivity descriptors. Compound <strong>1</strong> has the largest HOMO–LUMO energy gap, whereas compound <strong>5</strong> has the smallest one. The Fukui functions (FFs) for the starting substrate <strong>3</strong> were calculated using the same level of theory to identify the more active sites during the chemical reactions. Molecular electrostatic potential (MEP) diagram displayed the susceptible locations for attack by electrophiles and nucleophiles. The B3LYP/6311++<em>G</em>(d,p) method was used to compute vibrational wavenumbers, and the results were compatible with the experimental data. Also, the ¹³C and ¹H NMR chemical shifts were estimated using the Gauge-independent atomic orbital (GIAO) approach and the results compared with the experimental data presenting excellent agreement. To explain the nonlinear optical (NLO) properties of the synthesized compounds, the dipole moment, polarizability, and first hyperpolarizability values were calculated and compared with urea as a reference material. ADME calculations were performed using the SwissADME method, which revealed that the present heterocyclic systems have safe physicochemical properties.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142347"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838206","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":"Facile preparation and crystallographic characterization of a new zero-dimensional antimony (III)-based organic-inorganic material with white light emission properties","authors":"Sahar Jarboui ,&nbsp;Chakib Hrizi ,&nbsp;Ali Ben Ahmed ,&nbsp;Michael Knorr ,&nbsp;Annika Schmidt ,&nbsp;Carsten Strohmann ,&nbsp;Fatma Zouari","doi":"10.1016/j.molstruc.2025.142329","DOIUrl":"10.1016/j.molstruc.2025.142329","url":null,"abstract":"<div><div>Zero-dimensional materials based on antimony(III) chloride have attracted considerable attention as broadband emitters. These 0D compounds exhibit structural adaptability, adopting either octahedral or square-pyramidal geometries, which significantly influence their emissive properties. In this context, a novel organic-inorganic hybrid material, (Qx-H)₄Sb₂Cl₁₀ (Qx-H⁺: quinoxalinium), was synthesized and thoroughly characterized using X-ray diffraction at 100 K, Hirshfeld surface analysis, vibrational spectroscopy, and optical studies. The compound crystallizes in the triclinic P<span><math><mover><mn>1</mn><mo>¯</mo></mover></math></span> space group, and its crystal structure reveals unusual Sb<strong>···</strong>Cl interactions in the solid state, leading to the conversion of individual [SbCl₅]²⁻ polyhedra into discrete binuclear [Sb₂Cl₁₀]⁴⁻ units. The three-dimensional (3D) supramolecular framework of (Qx-H)₄Sb₂Cl₁₀ is stabilized by multiple secondary interactions, including N–H<strong>···</strong>Cl hydrogen bonds and π<strong>···</strong>π stacking interactions. Additionally, 2D fingerprint plots and Hirshfeld surface analyses were employed to identify the key intermolecular interactions governing the crystal packing. A vibrational analysis was carried out using Raman and infrared spectroscopy. The optical properties were investigated by UV–Visible spectroscopy, revealing a band gap of 3.99 eV. Density Functional Theory (DFT) calculations at the CAM-B3LYP/Lanl2dz level were performed to gain theoretical insights into the electronic structure, particularly the absorption spectrum and the HOMO–LUMO gap. Furthermore, the nonlinear optical (NLO) properties were examined to evaluate the dipole moment, linear polarizability, and second hyperpolarizability. Notably, the compound exhibits significant white light emission upon excitation at 375 nm. The correlated color temperature (CCT) was measured at 6623 K, indicative of a \"cool\" white light emission.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142329"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835364","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}