Journal of Structural Chemistry最新文献_第7页

Structural Origin of Anisotropic CO2 Chemisorption on β-Ca2SiO4 Surfaces: A DFT Study on Dual-Bonding Mechanism and Surface Reactivity β-Ca2SiO4表面各向异性CO2化学吸附的结构成因：双键机理和表面反应性的DFT研究

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060168

S. -J. Kim, W. -S. Choe

{"title":"Structural Origin of Anisotropic CO2 Chemisorption on β-Ca2SiO4 Surfaces: A DFT Study on Dual-Bonding Mechanism and Surface Reactivity","authors":"S. -J. Kim, W. -S. Choe","doi":"10.1134/S0022476626060168","DOIUrl":"10.1134/S0022476626060168","url":null,"abstract":"The efficiency of steel slag carbonation hinges on the initial interaction of CO2 with larnite (β-Ca2SiO4) surfaces. This study employs density functional theory (DFT) to reveal strong crystallographic anisotropy in CO2 adsorption across six low-index larnite facets. The (101) and (111) surfaces exhibit exceptional chemisorption strength (–4.63 eV and –3.98 eV), facilitated by a dual-bonding mechanism: CO2 binds concurrently to under-coordinated Ca2+ sites and forms a direct covalent C–O bond with surface oxygen atoms. This results in severe CO2 activation, characterized by pronounced bending (O–C–O angle ~129°) and bond elongation. In contrast, (100), (010), and (110) surfaces induce only weak physisorption with minimal molecular distortion. Charge and density-of-states analyses confirm significant charge transfer and orbital hybridization exclusively on reactive facets. Wulff shape analysis indicates that the highly reactive (101) and (111) surfaces constitute a substantial portion (≈24%) of the equilibrium morphology, suggesting their relevance in real slag systems. These atomic-scale insights establish a structure–activity relationship essential for designing efficient slag-based CO2 capture materials.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1409 - 1422"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357833","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}

引用次数: 0

Cobalt(III) Complexes Derived from 1-Aroyl-3-(4-halo-2-phenyl)-Thioureas: Synthesis, Crystal Structures, Hirshfeld Surface, and Computational Studies 由1-芳基-3-（4-卤-2-苯基）-硫脲衍生的钴（III）配合物：合成、晶体结构、赫希菲尔德表面和计算研究

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060120

A. Ghazawneh, A. Mirzanejad, H. A. Nkabyo

{"title":"Cobalt(III) Complexes Derived from 1-Aroyl-3-(4-halo-2-phenyl)-Thioureas: Synthesis, Crystal Structures, Hirshfeld Surface, and Computational Studies","authors":"A. Ghazawneh, A. Mirzanejad, H. A. Nkabyo","doi":"10.1134/S0022476626060120","DOIUrl":"10.1134/S0022476626060120","url":null,"abstract":"A series of three 1,3-disubstituted benzoylthioureas (L1–3) derived from para-substitution with the halogens (F, Cl, Br) and their associated cobalt(III) complexes are synthesized and characterized. The 1H NMR chemical shifts indicate a significant anisotropy effect of the halogen substituents on the phenyl ring. The structures of complexes are unambiguously confirmed by single crystal X-ray structural analysis. The ligands form fac-[Co(L-S,O)3] type complexes, where Co(III) is coordinated to three bidentate L1–3 ligands via the O and S atoms. The crystal packing reveals that the molecular configurations of the CoL1–3 structures are stabilized by intramolecular C–H⋯S interactions. The intermolecular interactions responsible for crystal packing of CoL1–3 complexes are studied using Hirshfeld surface analysis. Molecular electrostatic potential surface analysis reveals that the most negative potential is predominantly localized around the sulfur and oxygen atoms, thus reflecting their high electron density and strong nucleophilic character in the acylthiourea moiety. Frontier molecular orbital analysis shows that the HOMO is predominantly localized over the cobalt d-orbitals, while the LUMO is mainly distributed across the acylthiourea backbone with only partial extension onto the Co center. The calculated HOMO–LUMO energy gaps suggest that there are no significant electronic effects of the halogen substituents on the properties and chemical reactivity of the CoL1–3 complexes.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1358 - 1370"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357834","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}

引用次数: 0

Changes in the Eu3+ Local Environment in YAG Nanopowders Synthesized on a Cation Exchange Matrix 阳离子交换基质合成YAG纳米粉体中Eu3+局部环境的变化

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060016

A. V. Shergin, P. K. Shidlovskaya, E. A. Belaya

{"title":"Changes in the Eu3+ Local Environment in YAG Nanopowders Synthesized on a Cation Exchange Matrix","authors":"A. V. Shergin, P. K. Shidlovskaya, E. A. Belaya","doi":"10.1134/S0022476626060016","DOIUrl":"10.1134/S0022476626060016","url":null,"abstract":"The structure and luminescent properties of Eu3+ doped yttrium aluminum garnet (YAG:Eu) nanopowders are reported. The powders are prepared by the pyrolysis of a pre-prepared cation exchange matrix based on sulfonated polystyrene. Using this method, fine particles were prepared at 1000 °C. The powder XRD data show that samples with a Eu3+ content up to 0.35 a.u. are monophasic and crystallize in the garnet cubic structure (Іa3d space group). Higher Eu3+ contents leads to the formation of the EuAlO3 secondary phase. The crystallite size estimated by the Scherrer formula does not exceed 30 nm for all monophasic samples, thus confirming that the powders are nanostructured objects. Luminescence spectra show radiation bands in the red-orange region characteristic for Eu3+ ions. The highest luminescence intensity is achieved at the concentrations of Eu3+ ions x = 0.30 a.u., and then concentration quenching begins. A detailed analysis of the spectra (ratios of magnetic-dipole and electric-dipole transition intensities) and the Judd–Ofelt theory parameters show that the quenching is due to structural changes, namely clustering of ions Eu3+, rather than due to statistical distribution. This process is initiated by the spatial heterogeneity in the distribution of cations at the stage of ion exchange. The resulting clusters act as excitation energy traps, most distinctly during the excitation through the charge transfer band (250 nm). The emission color temperature and color purity showed that the most saturated red radiation characterized by high color purity is achieved at x = 0.20 a.u. It is shown that the proposed synthesis method allows preparing YAG:Eu nanopowders with a controlled particle size, but it also reveals the critical doping threshold of 0.30 a.u. after which luminescent properties are deteriorated because of the Eu3+ clusterization.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1209 - 1220"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357835","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}

引用次数: 0

Inclusion Complexes of Cholecalciferol (vitamin D3) with Hydroxypropyl-β-Cyclodextrin 胆钙化醇（维生素D3）与羟丙基-β-环糊精的包合物

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S002247662606017X

O. Yu. Selyutina, E. S. Meteleva, V. I. Evseenko, Q. Zhang, N. E. Polyakov, A. V. Dushkin

{"title":"Inclusion Complexes of Cholecalciferol (vitamin D3) with Hydroxypropyl-β-Cyclodextrin","authors":"O. Yu. Selyutina, E. S. Meteleva, V. I. Evseenko, Q. Zhang, N. E. Polyakov, A. V. Dushkin","doi":"10.1134/S002247662606017X","DOIUrl":"10.1134/S002247662606017X","url":null,"abstract":"Cholecalciferol (vitamin D3) deficiency is a significant threat to human health. The disadvantages of current cholecalciferol-based drugs are due to the low bioavailability of the vitamin D3 caused by its low solubility, gastrointestinal absorption, and first-pass oxidative metabolism. The nanotechnology progress provide a promising paradigm simultaneously addressing challenges such as poor solubility, low bioavailability, and instability. Innovative encapsulation platforms are designed to protect compounds, improve their delivery, and provide their stable on-target efficiency. In the present work, we report a synthesis of solid dispersions of vitamin D3 with hydroxypropyl-β-cyclodextrin (HP-β-CD) forming intermolecular complexes in aqueous solutions. It is shown that the solubility of vitamin D3 can be significantly (more than 300-fold) increased when it is used as a complex with HP-β-CD. It is shown using a solubility diagram that the aqueous solution is a mixture of complexes with stoichiometry 1:1 and 1:2. Stability constants of these complexes are calculated. It is determined by dynamic NMR spectroscopy that vitamin D3 molecules are incorporated into cyclodextrin cavities. The structure of inclusion complexes with stoichiometry 1:1 and 1:2 is characterized using molecular dynamics simulations.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1423 - 1437"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357863","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}

引用次数: 0

Binuclear Copper(I) Iodide Complex with the Dipinodiazafluorene Derivative 双核碘化铜(I)配合物与二品二氮芴衍生物

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060107

E. S. Sedykh, N. V. Naletov, Y. S. Fomenko, I. V. Bakaev, N. F. Romashev, V. I. Komlyagina, I. V. Savina, E. S. Vasiliev, A. V. Tkachev, A. L. Gushchin

{"title":"Binuclear Copper(I) Iodide Complex with the Dipinodiazafluorene Derivative","authors":"E. S. Sedykh, N. V. Naletov, Y. S. Fomenko, I. V. Bakaev, N. F. Romashev, V. I. Komlyagina, I. V. Savina, E. S. Vasiliev, A. V. Tkachev, A. L. Gushchin","doi":"10.1134/S0022476626060107","DOIUrl":"10.1134/S0022476626060107","url":null,"abstract":"Complex [Cu2I2(LNN)2] is obtained by the interaction of CuI with (1R,3R,8R,10R)-2,2,9,9-tetramethyl-3,4,7,8,9,10-hexahydro-1H-1,3:8,10-dimethanocyclopenta[1,2-b:5,4-b′]diquinolin-12(2H)-one (LNN) in aceto-nitrile. Its purity is confirmed by the elemental and powder X-ray diffraction (XRD) analyses, and its crystal structure is determined by the single crystal XRD analysis. The compound is also characterized by IR and diffuse reflectance spectroscopy (DRS). The [Cu2I2(LNN)2] complex is unstable in solution, which is shown by UV-visible and NMR spectroscopic techniques. The structure of the complex contains binuclear fragments with a {Cu2(μ-I)2} core, and the Cu–Cu distance is 2.550(1) Å in the core, which is much less than the sum of Van der Waals radii (2.8 Å). The coordination environment of each copper atom is tetrahedral. Apart from this, parallel pseudo-layers are found in the structure along the [100] direction, between which there are short O⋯H contacts of 2.612 Å. Two intense bands are observed at 254 nm and 340 nm in the diffuse reflectance spectrum along with a broad band in the range of 360-725 nm. The nature of electronic transitions in DRS is determined by quantum chemical simulation in the [Cu2I2(LNN)2] molecular gas approximation.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1327 - 1338"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357876","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}

引用次数: 0

Mechanochemical Synthesis and Thermal Stability of Hydroxyapatite with Simultaneous Zinc and Magnesium Cation Substitution 锌镁阳离子同时取代羟基磷灰石的机械化学合成及热稳定性

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060132

S. V. Makarova, I. A. Borodulina, N. V. Bulina, N. V. Eremina, M. A. Kozlova, I. Yu. Prosanov

{"title":"Mechanochemical Synthesis and Thermal Stability of Hydroxyapatite with Simultaneous Zinc and Magnesium Cation Substitution","authors":"S. V. Makarova, I. A. Borodulina, N. V. Bulina, N. V. Eremina, M. A. Kozlova, I. Yu. Prosanov","doi":"10.1134/S0022476626060132","DOIUrl":"10.1134/S0022476626060132","url":null,"abstract":"Zinc–magnesium-substituted hydroxyapatite with different degrees of zinc and magnesium substitution for calcium cations is obtained by the mechanochemical synthesis. By FTIR spectroscopy and X-ray diffraction it is found that product of the synthesis is a monophasic material and can withstand temperature exposure up to 600 °C without decomposition. Simultaneous zinc and magnesium substitution for calcium cations substantially decreases the thermal stability of hydroxyapatite, which primarily depends on the zinc concentration in it. At the first step of decomposition of substituted hydroxyapatite, the release of substituted tricalcium phosphate and zinc oxide phases is observed; at the second step, of magnesia. At 1000 °C and higher, zinc cations return to the hydroxyapatite crystal lattice, but to the sites of hydroxyl groups rather than to the previous sites (substitution for calcium cations). Based on the revealed dependences of unit cell parameters of substituted hydroxyapatite on the concentrations of introduced substituents, the conclusion is drawn that after 1200 °C treatment both zinc and magnesium cations are present in the hydroxyapatite phase. However, because of a low concentration of hydroxyl ions in the crystal structure of hydroxyapatite, this variant of substitution has serious limitations, therefore, the assumption is made that most zinc and magnesium cations are contained in impurity phases.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1371 - 1384"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357831","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}

引用次数: 0

Influence of the Composition of the Ce1–xZrxO2 Support on the Structural and Catalytic Properties of Ru/Ce1–xZrxO2 Ruthenium Catalysts in CO2 Methanation Ce1-xZrxO2载体组成对Ru/ Ce1-xZrxO2钌催化剂结构和催化性能的影响

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060119

N. A. Kharchenko, V. P. Pakharukova, V. N. Rogozhnikov, A. M. Gorlova, A. Y. Gladky, D. I. Potemkin

{"title":"Influence of the Composition of the Ce1–xZrxO2 Support on the Structural and Catalytic Properties of Ru/Ce1–xZrxO2 Ruthenium Catalysts in CO2 Methanation","authors":"N. A. Kharchenko, V. P. Pakharukova, V. N. Rogozhnikov, A. M. Gorlova, A. Y. Gladky, D. I. Potemkin","doi":"10.1134/S0022476626060119","DOIUrl":"10.1134/S0022476626060119","url":null,"abstract":"The influence of the composition of cerium–zirconium mixed oxides on the structural organization and catalytic activity of Ru/Ce1–xZrxO2 ruthenium catalysts (x = 0, 0.1, 0.25, 0.5) in the reaction of CO2 methanation is studied. The structural research is performed by powder XRD, CO chemisorption, pair distribution function analysis, and Raman spectroscopy methods. All the studied catalysts contain ultrafine (~1.5 nm) metal ruthenium particles. The in situ results of diffraction studies and temperature-programmed hydrogen reduction show that ruthenium particles induce the reduction of Ce1–xZrxO2 oxide supports via the hydrogen spillover mechanism during thermal H2 activation of catalysts. For low zirconium contents (x = 0.1, 0.25), the Ce1–xZrxO2 oxides are substitutional solid solutions based on the CeO2 structure with a high concentration of structural defects promoting the reduction of oxides. The best catalytic performance is demonstrated by the Ru/Ce0.75Zr0.25O2 catalyst, and then its value decrease with zirconium content increasing up to x = 0.5. This is caused by the Ce0.5Zr0.5O2 crystal structure deformations due to the cubic-to-tetragonal phase transition and by the general decrease in the concentration of reduced cerium cations.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1339 - 1357"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357875","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}

引用次数: 0

Preparation and Crystal Structure of the (Bu4N)3H[{Re4Mo2Se8}Br6] Heterometallic Cluster Complex （Bu4N）3H[{Re4Mo2Se8}Br6]杂金属团簇配合物的制备及晶体结构

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060053

V. K. Gayfulina, E. V. Chernyak, V. V. Yanshole, N. G. Naumov

引用次数: 0

Synthesis and Upconversion Luminescence Mechanisms in Borates LiBa12(BO3)7F4 (LBBF) co-Activated by Tb3+ and Yb3+ Ions Tb3+和Yb3+离子共激活硼酸盐LiBa12(BO3)7F4 （LBBF）的合成及其上转换发光机理

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060089

A. A. Ryadun, A. V. Davydov, T. B. Bekker

{"title":"Synthesis and Upconversion Luminescence Mechanisms in Borates LiBa12(BO3)7F4 (LBBF) co-Activated by Tb3+ and Yb3+ Ions","authors":"A. A. Ryadun, A. V. Davydov, T. B. Bekker","doi":"10.1134/S0022476626060089","DOIUrl":"10.1134/S0022476626060089","url":null,"abstract":"The results are presented of studying the luminescent properties of new materials based on borate fluoride LiBa12(BO3)7F4 with the anti-zeolite structure. A series of crystalline LiBa12(BO3)7F4 samples co-activated by Tb3+ and Yb3+ ions is successfully synthesized by the multistep solid-phase synthesis in the air. Upconversion luminescence (luminescence with increasing frequency) is detected for the first time in this matrix in the visible spectral range upon 980 nm diode laser excitation. The dependence is analyzed of the luminescence intensity on the activator concentration. The upconversion intensity increases with an increase in concentrations of both the Yb3+ sensitizer (in the concentration range studied) and the Tb3+ activator. The dependence of the intensity on the pumping power of the observed Tb3+ ion luminescent bands obeys the quadratic law, which indicates the two-photon upconversion excitation mechanism in the Tb3+/Yb3+ system.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1309 - 1317"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357873","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}

引用次数: 0

Synthesis, Structural Elucidation and in Silico Evaluation of Two Novel Pyridine Derivatives - DFT, ADMET and Docking Studies 两种新型吡啶衍生物的合成、结构解析和硅评价- DFT、ADMET和对接研究

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060077

D. Hema, Chikkappaiahnayaka Santhosh, N. Vishnu, M. P. Sadashiva, K. N. Chethan Prathap

{"title":"Synthesis, Structural Elucidation and in Silico Evaluation of Two Novel Pyridine Derivatives - DFT, ADMET and Docking Studies","authors":"D. Hema, Chikkappaiahnayaka Santhosh, N. Vishnu, M. P. Sadashiva, K. N. Chethan Prathap","doi":"10.1134/S0022476626060077","DOIUrl":"10.1134/S0022476626060077","url":null,"abstract":"Pyridine and its derivatives are pervasive and present in a comprehensive range of natural organic compounds, serving as fundamental structural motifs in biological active entities such as vitamins, alkaloids, nucleotides, and coenzymes essential for metabolism. Owing to the relevance, two novel pyridine derivatives are synthesized through condensation reactions. Their structures are elucidated using (NMR) (1H and C13) and (FTIR) spectroscopy, and validated through single crystal X-ray diffraction. Assessment of the intermolecular interaction revealed that presence of N–H⋯N and C–H⋯O type of hydrogen bonds. DFT calculations showed HOMO–LUMO energy gap for compound A and B respectively to be 3.772 eV and 4.051 eV. The higher energy gap of compound B is due to the presence of amide linkage in contrast with the compound A wherein ester linkage. Time-dependent DFT calculations showed electronic transitions with absorptions at 297.07 nm and 329.26 nm respectively in compound A and B that are in excellent agreement with experimental UV-Visible spectra that peaks at 293.60 nm and 312.79 nm respectively. Further, NBO analysis revealed that major hyperconjugation across the pyridine rings and heteroatom linkages aligns with the hydrogen bonding contacts confirming that electronic delocalization’s reinforces intra and intermolecular bonding and stabilizes the framework. Molecular docking and ADMET analysis are carried out to provide preliminary theoretical insights into binding feasibility and pharmacokinetics tendencies toward vascular endothelial growth factor recptor-2 PDB ID:3WZE with docking scores of –8.1 kcal/mol and –7.7 kcal/mol. Collectively, the integration of experimental and computational approaches demonstrates their structural stability, electronic features, and biological relevance, rendering them as rational foundation for future derivative optimization and experimental validation.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1288 - 1308"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357790","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}

引用次数: 0