Structural Chemistry最新文献

{"title":"A DFT-based study to understand the adsorption of alanine on carbon nanocups","authors":"Prabhsharan Kaur,&nbsp;Stuti Jaiswal,&nbsp;Kamini Turan,&nbsp;Gaurav Verma","doi":"10.1007/s11224-025-02568-6","DOIUrl":"10.1007/s11224-025-02568-6","url":null,"abstract":"<div><p>The interaction of biological molecules with nanomaterials plays an essential role in designing new materials with a wide range of applications. We investigated the adsorption of the alanine amino acid on a carbon nanocup (CNC) via ab initio molecular simulation studies based on density functional theory. Three different bonding sites of the CNC are explored, i.e. lower edge (LE), upper edge (UE), and basal plane (BP) sites, with different possible orientations of the alanine. It has been observed that the LE site of CNC is the most active for the adsorption of alanine through the amine group (-NH₂). The bond length between the C-N atoms is 1.41 Å, and the adsorption energy is − 6.31 eV. Bader charge density analysis indicates that 0.20e is transferred to alanine from CNC. This signifies a considerable donor–acceptor interaction between the CNC and the amine (-NH₂) group of alanine and indicates the formation of a covalent bond between them. CNC’s LE site behaves as an electron donor, whereas its UE site behaves as an electron acceptor. However, no charge transfer is seen between the CNC and alanine at the BP site. Our results reveal that CNC-alanine is a potential molecular complex for the fabrication of novel biosensors.\u0000</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"657 - 673"},"PeriodicalIF":2.2,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388601","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insight into structural, electronic, and optical properties of binary (text {CdX}_2) (X=S and Te) chalcogenides","authors":"R. El Mrabet,&nbsp;H. Kerrai","doi":"10.1007/s11224-025-02564-w","DOIUrl":"10.1007/s11224-025-02564-w","url":null,"abstract":"<div><p>Motivated by the growing interest in efficient materials for renewable energy technologies, this work aims to investigate the fundamental properties of CdX<span>(_2)</span> (X = S and Te) binary chalcogenides for potential optoelectronic applications. We present a comprehensive analysis of the structural, electronic, and optical properties of CdX<span>(_2)</span> through ab initio calculations. The electron exchange-correlation effects are accurately described using the Generalized Gradient Approximation and the modified Becke–Johnson methods. The structural properties, supported by computed formation energies, confirm the thermodynamic stability and feasibility of the materials under investigation. The optimized CdX<span>(_2)</span> (X = Te, S) structures exhibit direct band gaps of 2.21 eV and 1.17 eV, respectively, indicating semiconducting behavior. In addition, the optical properties reveal strong absorption and elevated conductivity in the ultraviolet range, along with the ability to absorb visible light. Furthermore, the calculated dielectric constants reach maximum values of 13.49 for CdTe<span>(_2)</span> at 2.76 eV and 9.34 for CdS<span>(_2)</span> at 4.77 eV, demonstrating a significant light–matter interaction and supporting the suitability of these compounds for future energy-efficient optoelectronic devices.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"633 - 641"},"PeriodicalIF":2.2,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design and DFT/TD-DFT study of cyclophosphamide adsorption on pristine and metal-doped B12N12 nanostructures for targeted drug delivery","authors":"Faeq A. AL-Temimei,&nbsp;Ali K. Alsaedi,&nbsp;Adnan F. Hassan","doi":"10.1007/s11224-025-02565-9","DOIUrl":"10.1007/s11224-025-02565-9","url":null,"abstract":"<div><p>This study employs DFT and TD-DFT to explore the structural and energetic interactions between Cyclophosphamide (CTX) and pristine B₁₂N₁₂ as well as metal-doped M₂–B₁₁N₁₁ (M = Cu, Ti, Al, V, Ni) nanoparticles. The adsorption of CTX onto these nanocarriers reveals varying intermolecular distances from 2.963 Å to 3.979 Å, with metal doping subtly altering the nanostructure, thus affecting the adsorption efficiency and electron transfer. The pristine N₁₂B₁₂ cluster exhibited a moderate drug interaction with an energy gap reduction of 22.87%, while CTX–Ti₂–B₁₁N₁₁ showed the strongest interaction, with an energy gap of 1.728 eV and an 11.82% change, suggesting strong binding. Other doped systems displayed smaller reductions, ranging from 3.50% (Al) to 5.11% (Cu). The binding of CTX to doped systems significantly modified electronic properties indicating favorable interactions for drug delivery. Adsorption energies of CTX–Ti₂–B₁₁N₁₁ (–39.833 eV) and CTX–Al₂–B₁₁N₁₁ (–28.721 eV) surpass those of the undoped CTX–B₁₂N₁₂ complex (–18.487 eV). The study underscores the synergistic effects of electrostatic guidance, surface topology, and electronic structure, positioning M₂–B₁₁N₁₁ as an efficient nanocarrier for targeted drug delivery. Additionally, the Reduced Density Gradient analysis confirms a partially covalent bond between CTX and the nanocarrier, while the study emphasizes the role of external electric fields in enhancing drug adsorption, transport, and therapeutic efficacy. The formation of new states near the Fermi level due to dopant-induced orbital contributions further demonstrates the promising potential of metal-functionalized complexes, particularly CTX–Ni₂–B₁₁N₁₁, for light-activated drug delivery<b>.</b></p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"621 - 632"},"PeriodicalIF":2.2,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integrated spectroscopic and computational study of piroctone olamine and its interactions with selected protein targets","authors":"Tadeusz W. Inglot","doi":"10.1007/s11224-025-02558-8","DOIUrl":"10.1007/s11224-025-02558-8","url":null,"abstract":"<div><p>Piroctone olamine, an antifungal agent used in anti-dandruff cosmetics, was studied to characterize its structure and physicochemical properties, along with its complex with 2-amino-1-ethanol. Using DFT methods, geometry optimization and calculations of thermodynamic, electronic, and reactivity parameters were performed. Spectroscopic techniques (FTIR, Raman, UV–Vis, and spectrofluorimetry) supported experimental data interpretation. Molecular docking and dynamics simulations revealed stable piroctone-protein interactions, indicating potential pharmacological relevance beyond antifungal activity. This research enhances understanding of 1-hydroxy-2-pyridinone derivatives and their broader therapeutic potential.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1667 - 1692"},"PeriodicalIF":2.2,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02558-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121813","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Retraction Note: A comparative DFT study of drug delivery system based on Pt-doped and Au-modified MoS2 nanosheets for β-lapachone drug","authors":"Farag M. A. Altalbawy,&nbsp;Kamil K. Atiyah Altameemi,&nbsp;Suhas Ballal,&nbsp;Mekha Monsi,&nbsp;Chakshu Walia,&nbsp;G. V. Siva Prasad,&nbsp;Mustafa Jassim Al-saray,&nbsp;Salima B. Alsaadi,&nbsp;Zuhair I. Al-Mashhadani,&nbsp;Ahmed Mohsin Alsayah","doi":"10.1007/s11224-025-02559-7","DOIUrl":"10.1007/s11224-025-02559-7","url":null,"abstract":"","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1931 - 1931"},"PeriodicalIF":2.2,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive investigation of a new Sn(IV) hybrid crystal: structural, optical, thermal, Hirshfeld surface, and antibacterial properties of (C₇H₇N₂S)₂[SnBr₆]","authors":"Natarajan Archana,&nbsp;Mageswaran Vijayasri,&nbsp;Krishnaraj Dayanidhi,&nbsp;Shanmugasundaram Parthiban,&nbsp;Paramasivam Sivagurunathan","doi":"10.1007/s11224-025-02556-w","DOIUrl":"10.1007/s11224-025-02556-w","url":null,"abstract":"<div><p>A new hybrid material was synthesized at room temperature by reacting tin bromide with 2-aminobenzothiazole in an ethanolic medium. The slow evaporation solution process was used to grow the material crystal. A single-crystal X-ray diffraction investigation shows that the molecule crystallizes in the triclinic system, resulting in a Pī space group. The structure is defined by charge-assisted N–H⁺··Br cation–anion hydrogen bonds, permitting the alternation of organic and inorganic layers. The infrared spectra suggest that the compound shows NH asymmetric stretching vibration at 3265 cm⁻¹. The crystal was discovered to be transparent above 235 nm, possessing a band gap energy of 3.01 eV, determined using diffuse reflectance spectral analysis. Photoluminescence studies found a strong peak at 452 nm, which might be attributed to blue luminescence. The tin formal oxidation state is + 4, according to bond valence sum calculations. The continuous symmetry measure of tin bromide computation closely mimics the anion found in a perfect octahedral form. Hirshfeld surface analysis was utilized to investigate intermolecular interactions, and the bluish patches show that the distance between surrounding atoms is greater than the total of their individual van der Waals radii. The thermal behavior of the compound was further investigated using thermal analysis, which demonstrated that the title single crystal can tolerate temperatures up to 237 °C. The scanning electron microscopy investigation revealed a rough surface shape, which is typical of hard materials. The presence of tin in the crystal lattice is also verified by X-ray energy dispersive spectroscopy. Antibacterial investigations show significant action against human infections.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"607 - 619"},"PeriodicalIF":2.2,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388614","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational investigation of hemoglobin interactions with aspirin, isoniazid, 5-fluorouracil, and flucytosine using DFT and TD-DFT methods","authors":"M. Rezaei-Sameti,&nbsp;M. Talaei","doi":"10.1007/s11224-025-02544-0","DOIUrl":"10.1007/s11224-025-02544-0","url":null,"abstract":"<div><p>Hemoglobin (H) plays a crucial role in drug transport because it binds various biomolecules and facilitates their circulation in the bloodstream. This study investigates the interactions of hemoglobin with four drugs: aspirin, isoniazid, 5-fluorouracil, and flucytosine using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) methods at the GD3-B3LYP/6-31G(d,p) levels of theory. The optimized drug-hemoglobin complexes reveal the strongest interactions for isoniazid (<i>E</i>_ads − 61.12 kcal/mol) and flucytosine (<i>E</i>_ads =  − 53.52 kcal/mol), as confirmed by adsorption energy calculations. Solvent effects demonstrate that ethanol enhances these interactions, further stabilizing the complexes. UV–visible and density of states (DOS) and projected density of states (PDOS) analyses indicate significant structural and electronic modifications in hemoglobin upon drug binding. Non-covalent interactions, including van der Waals forces, hydrogen bonding, and electrostatic interactions, govern the adsorption process, ensuring stable drug transport. The findings highlight hemoglobin’s potential as an efficient drug carrier, particularly for isoniazid and flucytosine, and provide valuable insights for designing advanced hemoglobin-based drug delivery systems. This study enhances our understanding of hemoglobin’s transport mechanisms, offering a foundation for improving targeted and controlled drug release strategies in therapeutic applications.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"587 - 605"},"PeriodicalIF":2.2,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388591","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystallization of chiral thiourea derivatives of 1,2,3,4-tetrahydro-1-naphthylamine: new structural motifs","authors":"Lyubov V. Frantsuzova,&nbsp;Daria P. Gerasimova,&nbsp;Kirill E. Metlushka,&nbsp;Elena K. Badeeva,&nbsp;Kristina A. Nikitina,&nbsp;Ruzal G. Zinnatullin,&nbsp;Kamil A. Ivsin,&nbsp;Olga N. Kataeva,&nbsp;Olga A. Lodochnikova","doi":"10.1007/s11224-025-02539-x","DOIUrl":"10.1007/s11224-025-02539-x","url":null,"abstract":"<div><p>In a series of three chiral thioureas bearing a tetrahydronaphthyl fragment, none of the homochiral samples forms “true chiral” hydrogen-bonded motifs in the crystal. In all three cases, the addition of a second independent molecule to the cell is observed. In one case, a pseudosymmetric dimer was found in the crystal, and in the other two cases, a chain motif with alternation of independent molecules was found. The conformational transformations of the thiourea fragment are considered.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 6","pages":"2349 - 2362"},"PeriodicalIF":2.2,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145666023","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of known and hypothetical zeolites frameworks from layered precursors ITQ-8 and PKU-22 with SAS and stilbite layer topologies by different symmetry operations","authors":"Barbara Gil,&nbsp;Wieslaw J. Roth","doi":"10.1007/s11224-025-02533-3","DOIUrl":"10.1007/s11224-025-02533-3","url":null,"abstract":"<div><p>Zeolites are valued and extensively used industrially silicate materials with microporous framework structures containing uniform channels typically below 1 nm in diameter. The efforts to synthesize new frameworks and crystal forms revealed another exceptional trait of zeolites, namely, that for the same topology, 2 forms are possible: the standard extended 3D crystals and 2D materials composed of nanosheets with uniform thickness below approximately 3 nm. The latter can be converted to 3D frameworks by topotactic condensation, e.g., upon thermal treatment. They are named formally as layered zeolite precursors. So far, approximately 20 such precursors have been identified out of over 250 recognized 3D frameworks, but the number is gradually increasing (of both). Herein we analyze 2 recently reported structures designated ITQ-8 and PKU-22. ITQ-8 was described as related to zeolite levyne (LEV; zeolite structures are denoted with three letter codes) but its parent framework remained unrecognized. By analyzing structures in the online zeolite database, we identified SAS as the parent framework of ITQ-8, its formal precursor. The mentioned LEV topology is produced by joining the sas layers with additional single atoms, making it formally the so-called interlayer expanded zeolite form (IEZ). The layers of ITQ-8 and PKU-22 (parent structure stilbite, STI) are lacking in-plane mirror plane and produce different topologies by translation and mirror reflection operations. In addition to detailed presentation of the structures, we provide suggestions for experimental transformation of ITQ-8 and PKU-22 to the corresponding 3D frameworks.\u0000</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 6","pages":"2363 - 2370"},"PeriodicalIF":2.2,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02533-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145666010","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural, electronic, and energetic modifications in alkali metal-doped Ge₁₂C₁₂ nanocages for tuning nonlinear optical response, energetic offsets, and charge transfer dynamics: computational insights for advanced photonic materials","authors":"Maria Saif,&nbsp;Junaid Yaqoob,&nbsp;Ali Hussain,&nbsp;Muhammad Usman Khan,&nbsp;Sarah Alharthi,&nbsp;Mohammed A. Amin,&nbsp;Mazhar Amjad Gilani,&nbsp;Riaz Hussain","doi":"10.1007/s11224-025-02551-1","DOIUrl":"10.1007/s11224-025-02551-1","url":null,"abstract":"<div><p>The development of next-generation optoelectronic and photonic devices requires advanced materials with superior nonlinear optical (NLO) properties. Despite significant efforts, the design of stable, efficient, and tunable NLO materials at the nanoscale remains a key challenge. In this context, exploring novel materials with extraordinarily large NLO responses is an intriguing field of study. Density functional theory (DFT) calculations were carried out for exohedral alkali metal-doped Ge₁₂C₁₂ nanocage in order to examine their geometric, electronic, and nonlinear optical properties. Interaction energy (E_int) computations were employed to study the thermal stability of the complexes under consideration, with the highest interaction energy being − 50.72 kcal/mol. After doping with Li, Na, and K, the E_HL gap decreased, with the lowest E_HL gap being measured at 1.66 eV for Na@r₄-GeC. The TD-DFT computations illustrate that the complexes of Ge₁₂C₁₂ are transparent in the UV region. The natural bond orbital (NBO) and total density of state (TDOS) and partial density of state (PDOS) studies were used to investigate the participation of various segments and confirm charge transfer, respectively. The type of interaction was examined through IRI and QTAIM analyses, which assured the existence of non-covalent interactions between alkali metals and nanocages. The complex of Na@r₄ displays a first hyperpolarizability value of 3.4 × 10⁴ au. Therefore, the results demonstrate that the doped complexes of Ge₁₂C₁₂ nanocage with alkali metals are promising candidates for nanoscale materials because of their enhanced NLO responsiveness and excellent stability. This study addresses the rational design strategy for creating high NLO response materials for novel optoelectronic applications.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"541 - 569"},"PeriodicalIF":2.2,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}