Russian Journal of Physical Chemistry B最新文献

{"title":"A DFT Study on the Reaction Mechanism for Dihydroimidazo[1,2-a]pyridine Synthesis","authors":"Z. Haddadi,&nbsp;S. Mokhtari,&nbsp;H. Meghezzi,&nbsp;S. Bouzroura,&nbsp;B. Nedjar-Kolli","doi":"10.1134/S1990793125701623","DOIUrl":"10.1134/S1990793125701623","url":null,"abstract":"<p>The theoretical study of the selectivity reaction in the synthesis of imidazopyridinyl–acetamide or imidazol heterocyclic is of great importance in the realm of contemporary medicinal chemistry. This study was conducted using density functional theorycal culations in the presence of an ethanol solvent. The geometries for reactants, intermediates, transition states and products were subjected to a comprehensive optimization process. Determining the local and global reactivity, as well as the privileged orientation of the studied reaction, necessitates the calculation of the electronic densities, nucleophilicity, chemical potential, hardness, softness character, Fukui index, dual descriptor and energies of the various concerned species. It has been established that the electrophilic power of the compound 1 is contingent on the nature of the substituent. Natural bond orbital analysis has been used to examine the stability of these isomers. The calculated spectra of the isomer 1 and isomer 2 studied reveal differences between the two isomers. The obtained results of this theoretical study are in favor of isomer 2 and are in good agreement with experimental observations.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 3","pages":"247 - 255"},"PeriodicalIF":1.4,"publicationDate":"2026-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147667863","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":"Effect of Yttrium Co-Doping on the Microstructure, Optical Properties, and Photocatalytic Activity of Al-Doped TiO2 Nanostructures","authors":"A. Namoune,&nbsp;D. Djouadi,&nbsp;T. Touam,&nbsp;K. Ikkour,&nbsp;A. Chelouche","doi":"10.1134/S1990793125701696","DOIUrl":"10.1134/S1990793125701696","url":null,"abstract":"<p>This study reports the synthesis and comprehensive characterization of aluminum-doped titanium dioxide nanostructures co-doped with yttrium at 0.5 and 1% levels prepared using a sol–gel method followed by supercritical ethanol drying. X-ray diffraction analysis confirmed the formation of a pure anatase phase with successful yttrium incorporation, causing slight lattice distortions and reduced crystallinity without significantly affecting the crystallite size. Yttrium doping modestly increased the specific surface area. Fourier transform infrared spectroscopy revealed titanium–oxygen lattice vibrations and surface hydroxyl groups, with a subtle redshift in the titanium–oxygen bands upon yttrium addition, corroborating the induced lattice distortion. Scanning electron microscopy images showed that yttrium incorporation densified the microstructure, reducing porosity and smoothing surface features. Optical reflectance measurements indicated a slight narrowing of the optical bandgap (from 3.25 to 3.22 eV), attributed to lattice strain and defect states, while maintaining the anatase structure. Photoluminescence spectroscopy displayed enhanced ultraviolet emission intensity with yttrium incorporation, reflecting a lower defect density and improved optical quality. Photocatalytic degradation experiments at alkaline pH demonstrated that undoped aluminum-doped titanium dioxide exhibited superior methylene blue degradation efficiency under both ultraviolet and visible light irradiation compared to yttrium-doped samples, where doping reduced activity likely due to enhanced charge recombination. Overall, yttrium co-doping modifies the structural and optical properties of aluminum-doped titanium dioxide but detrimentally affects its photocatalytic performance.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 3","pages":"326 - 337"},"PeriodicalIF":1.4,"publicationDate":"2026-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147667862","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":"Exploring the Potential Application of Silicon Carbide Nanocluster Through Probing the Structural, Physical and Distinctive Electronic Properties in Aluminum, Boron, or Gallium Battery: A Quantum Computational Study","authors":"F. Mollaamin,&nbsp;M. Monajjemi","doi":"10.1134/S1990793125701519","DOIUrl":"10.1134/S1990793125701519","url":null,"abstract":"<p>Group 13 elements-based materials, with impressive capacity utilization and self-healing ability, provide better alternatives for alkali metal ion batteries that exhibit all-round performance with the balance of energy/power density and cycling stability. Silicon carbide (SiC) has been designed and charachterized as an anode electrode for lithium (Li), boron (B), aluminum (Al) and gallium (Ga)-ion batteries due to forming Li₂(SiC), B₂(SiC), Al₂(SiC) and Ga₂(SiC) nanoclusters. A vast study on energy-saving by Li₂(SiC), B₂(SiC), Al₂(SiC) and Ga₂(SiC) complexes was probed using computational approaches due to density state analysis of charge density differences (CDD), total density of states (TDOS), electron localization function (ELF) for hybrid clusters of Li₂(SiC), B₂(SiC), Al₂(SiC) and Ga₂(SiC). A small portion of Li, B, Al or Ga entered the Si–C layer could improve the structural stability of the electrode material at high multiplicity, thereby improving the capacity retention rate. Higher Si/C content can increase battery capacity through Li₂(SiC), B₂(SiC), Al₂(SiC) and Ga₂(SiC) nanoclusters for energy storage process and improve the rate performances by enhancing electrical conductivity. Besides, SiC anode material may advance cycling consistency by excluding electrode decline and augments the capacity owing to higher surface capacitive impacts. In this research article, the recent progress of boron, aluminum or gallium-based anodes and their storage mechanism is presented. The current strategies used as engineering solutions to meet the scientific challenges ahead are discussed, in addition to the insightful outlook for possible future study.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 2","pages":"139 - 149"},"PeriodicalIF":1.4,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147626284","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":"First Principles Study of the Structural and Thermodynamic Properties of ZnMgO Alloy for Optoelectronic Applications","authors":"K. Kourchid,&nbsp;T. Jomoa,&nbsp;M. Mbarki,&nbsp;R. Alaya,&nbsp;A. Mindil","doi":"10.1134/S1990793125701507","DOIUrl":"10.1134/S1990793125701507","url":null,"abstract":"<p>Our aim is to understand how structural parameters evolve with composition, assess phase stability, and construct a temperature–composition (<i>T</i>–<i>x</i>) phase diagram to guide the synthesis of single-phase ZnMgO materials. This study investigates the structural and thermodynamic properties of the ternary alloy Zn_1–<i>x</i>Mg_<i>x</i>O (<i>x</i> = 0.25, 0.50, 0.75) using first-principles calculations within the GGA-PBE framework. Fully relaxed supercells were modeled for both wurtzite and rocksalt phases. Lattice parameters exhibit Vegard-like trends with composition <i>x</i>: for rocksalt, <span>(aleft( x right) = left( { - 0.09x + 4.34} right){{;{mbox{AA}}}})</span>, and for wurtzite, <span>(aleft( x right) = left( {0.10x + 3.211} right){{;{mbox{AA}}}})</span> and <span>(cleft( x right) = left( { - 0.14x + 5.30} right))</span> Å. Calculated mixing enthalpies show that the wurtzite phase is thermodynamically favored at low Mg content (Δ<i>H</i>_m &lt; 0), whereas the rocksalt phase becomes stable for Mg-rich alloys (Δ<i>H</i>_m turns negative for <i>x</i> ≳ 0.6). The two phases intersect near <i>x</i> ≈ 0.66, indicating a composition-driven wurtzite → rocksalt transition. Using the regular solution model, we derived a composition-dependent interaction parameter <span>({{Omega }}left( x right) = left( { - 1.8x + 1.1} right){text{ eV/atom}})</span> and computed ∆<i>G</i>_m to construct the <i>T</i>–<i>x</i> phase diagram. The resulting critical point is <i>T</i>_c ≈ 612 K at <i>x</i>_<i>c</i> = 0.5, with well-defined spinodal and binodal regions. These findings clarify the phase-stability limits and provide useful guidance for the synthesis of stable single-phase ZnMgO alloys for optoelectronic applications.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 2","pages":"130 - 138"},"PeriodicalIF":1.4,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147626289","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":"Molecularly Engineered Covalent Organic Framework Separator with Triple-Synergetic Mechanisms for Ultrastable Lithium Metal Batteries","authors":"J. Wang,&nbsp;Peiyu Peng,&nbsp;Y. Hou,&nbsp;Z. Jiang,&nbsp;R. Huang,&nbsp;Y. Zhao,&nbsp;J. Wu,&nbsp;X. Lai,&nbsp;X. Pan,&nbsp;Z. Deng","doi":"10.1134/S1990793125701568","DOIUrl":"10.1134/S1990793125701568","url":null,"abstract":"<p>This study designed and synthesized a novel cyclic topological covalent organic framework material, TPB-DHTA-COF, through an imine condensation reaction, and in situ grew it on the surface of commercial polypropylene membranes to construct high-performance composite membranes. This material has highly ordered hexagonal annular pores and vertically arranged nanostructures. The periodic distribution of imine bonds (–C=N–) in its skeleton forms an electron delocalization system with adjacent hydroxyl groups (–OH). Through the triple synergistic mechanism of “chemical adsorption, spatial confinement, dynamic adaptation,” the performance of lithium metal batteries is significantly improved. Electrochemical tests have shown that the Li-Li symmetric battery assembled with TPB-DHTA-COF/PP composite separator can stably cycle for 1200 h (overpotential of 120 mV) at 5 mA/cm², maintain a low overpotential of 0.12 V at an ultra-high rate of 20 mA/cm², and have a cycle life of 2100 h. The average coulombic efficiency of the Li-Cu battery after 300 cycles is 98.2%. The capacity retention rate of the Li-LFP full battery exceeds 66% after 300 cycles at a 2C rate. This work achieves ion transport pathway optimization and interface stabilization through precise molecular-scale regulation, providing a new strategy for the development of high-safety and high-energy-density lithium metal batteries.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 2","pages":"196 - 206"},"PeriodicalIF":1.4,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147626293","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":"Protective Properties of Carboxychromanate-2-ethyl-6-methyl-3-hydroxypyridine, Caused by Its Antiradical Properties","authors":"I. V. Zhigacheva,&nbsp;I. F. Rusina,&nbsp;Yu. V. Kuznetsov,&nbsp;N. I. Krikunova,&nbsp;T. L. Veprintsev","doi":"10.1134/S1990793125701581","DOIUrl":"10.1134/S1990793125701581","url":null,"abstract":"<p>The antiradical properties and biological activity of Carboxychromanate 2-ethyl-6-methyl-3-hydroxypyridine (ChHP) were studied. The preparation had high antiradical activity. At concentrations of 10^–6 and 10^–9 M, carboxychromanate 2-ethyl-6-methyl-3-hydroxypyridine prevented the activation of lipid peroxidation in the membranes of pea seedlings mitochondria incubated in a hypotonic medium, which probably indicated the presence of antistress properties. These properties were studied under conditions of water deficiency, causing lipid peroxidation. Treatment of pea seeds with 10^–9 M drug prevented the activation of lipid peroxidation in mitochondrial membranes and a decrease in the growth rate of pea seedlings under conditions of water deficiency. It is assumed that the studied preparation is a plant growth regulator.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 2","pages":"217 - 222"},"PeriodicalIF":1.4,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147626291","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":"Composition, Microstructure, Electromagnetic Wave Absorption and Corrosion Resistance of Commercial Flake Fesial Alloy","authors":"L. Lan,&nbsp;Z. Wang,&nbsp;H. Wei,&nbsp;M. Zhang,&nbsp;Y. Cui,&nbsp;C. Li,&nbsp;D. Lv,&nbsp;Y. Wei,&nbsp;Y. Chen","doi":"10.1134/S1990793125701544","DOIUrl":"10.1134/S1990793125701544","url":null,"abstract":"<p>As a typical electromagnetic wave absorption material, FeSiAl alloy material has high permeability and dielectric constant. The morphology of commercial FeSiAl alloy is closely related to the electromagnetic wave absorption properties, and structural optimization by changing the morphology of FeSiAl alloy could improve the electromagnetic wave absorption properties. In this paper, the phase composition, morphology, electromagnetic wave absorption properties and corrosion resistance of P120, P180 and P240 commercial FeSiAl alloys were studied. The results show that three kinds of FeSiAl alloys have a typical flake shape, and the phase composition is Fe₃Si_0.7Al_0.3, the permeability decreases with the decrease of the alloy particle size, and the absorption mechanism of the three alloys is dominated by the magnetic loss in the frequency band of 0–8 GHz. The small particles on the surface of FeSiAl alloy P120 are evenly distributed, and these small particles will promote the multiple reflection and scattering of electromagnetic wave on the surface of the alloy and improve the electromagnetic wave absorption performance. FeSiAl alloy P120 with optimal impedance matching and suitable attenuation coefficient. The FeSiAl alloy P120 shows a broad effective absorption band of 4.14 GHz at 40 wt % filler and a strong absorption peak of –39.0 dB in the 4.5 GHz frequency range, matching a thickness of 5.0 mm. In addition, among the three FeSiAl alloys, P240 has the largest polarization resistance and the best corrosion resistance. Fe₂O₃, Al₂O₃ and SiO₂ were formed by chemical reaction of FeSiAl alloy P120 after corrosion. The content of iron is the most and the corrosion is the most serious. After corrosion, pits and gullies appear on the surface of the alloy, which reduce the electromagnetic wave absorbing properties of the alloy. The optimal reflection loss value of FeSiAl alloy p120 after corrosion is only –20.9 dB, and the effective bandwidth is 2.61 GHz.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 2","pages":"168 - 183"},"PeriodicalIF":1.4,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147626292","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":"Hydrothermal Synthesis of MoS2 Nanorods and MoS2/Curcuma Nanosheets for Potential Antibacterial Applications","authors":"S. Lakehal","doi":"10.1134/S199079312570157X","DOIUrl":"10.1134/S199079312570157X","url":null,"abstract":"<p>Microbial infections are a major public health threat, highlighting the urgent need for innovative antibacterial agents. This study focuses on the synthesis of MoS₂ nanorods and hybrid MoS₂/curcuma nanosheets using a hydrothermal process. We analyzed their structural, morphological, optical, and antibacterial properties. The synthesized MoS₂ nanorods and MoS₂/curcuma nanosheets were tested against various clinical pathogens, including the Gram-negative bacterium <i>Pseudomonas aeruginosa</i> and the Gram-positive bacterium <i>Staphylococcus aureus</i>. At a concentration of 100 μg/mL, the MoS₂ nanorods and MoS₂/curcuma nanosheets showed inhibition zones measuring 15–20 mm against <i>Staphylococcus aureus</i> and 17–21 mm against <i>Pseudomonas aeruginosa</i>. Overall, the MoS₂ nanorods exhibited lower antibacterial efficacy compared to the MoS₂/curcuma nanosheets. This enhanced antibacterial activity is likely due to the synergistic effect of combining MoS₂ with curcuma.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 2","pages":"207 - 216"},"PeriodicalIF":1.4,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147626298","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":"Quantum Theory of Atoms in Molecules Towards Unlocking Electric, Magnetic and Density of States for Mn(II), Zn(II), Ag(I), Au(III)-Capture from Groundwater by Gallium Nitride Monolayer","authors":"F. Mollaamin,&nbsp;M. Monajjemi","doi":"10.1134/S1990793125701556","DOIUrl":"10.1134/S1990793125701556","url":null,"abstract":"<p>Ion separation involving gallium nitride (GaN) can be used to remove a series of heavy metals cations from aqueous solutions based on electrostatic interactions between the metal cations and GaN. Therefore, a selective competition for metal ions in the GaN has been found. The electromagnetic and thermodynamic attributes of heavy metals cations-trapped GaN were depicted by material modeling. The data display that heavy metals trapped in the GaN system are resistant materials, with the firm adsorption zone in the center of the cage. Furthermore, charge transfer from GaN to the heavy metals cations demonstrates clear n-type adsorbing manner. The encapsulation of heavy metals cations occurs via chemisorption. In this article, the behavior of trapping of heavy metal ions of Mn(II), Zn(II), Ag(I), Au(III) by gallium nitride nanocone for sensing the water metal cations was observed. The nature of covalent features for these complexes has represented the analogous energy amount and vision of the PDOS for the <i>p</i> states of N and <i>d</i> states of heavy metal cations of Mn(II), Zn(II), Ag(I), Au(III) through water treatment. The partial density of states (PDOS) can also evaluate an appointed charge group between Mn(II), Zn(II), Ag(I), Au(III) and GaN which indicate the most stable complex of metallic visage and a certain degree of covalent specifications between heavy metals cations and gallium nitride nanocage. Using quantum theory of atoms in molecules (QTAIMs) method, intermolecular interactions and corresponding parameters at critical bonding points were also investigated. Furthermore, the NMR analysis indicated the notable peaks surrounding metal elements of Mn(II), Zn(II), Ag(I), Au(III) through the trapping in the GaN during ion detection and removal from water; however, it can be seen some fluctuations in the chemical shielding treatment of isotropic and anisotropy tensors. Based on the results in this research, the selectivity of metal ion adsorption by gallium nitride nanocage (ion sensor) has been approved as: Ag(I) &gt; Au(III) &gt; Mn(II) <span>( gg )</span> Zn(II). Further study of selective adsorption and competitive adsorption behavior among heavy metal ions is highly valuable. Understanding the mechanisms that govern the preferential adsorption of specific metal ions and how different ions interact and compete for adsorption sites can significantly enhance the development of efficient and targeted remediation strategies for contaminated water sources.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 2","pages":"184 - 195"},"PeriodicalIF":1.4,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147626300","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":"Solvent Effects on the Structural and Electronic Properties of Triallyl Isocyanurate: Experimental and Theoretical Investigation","authors":"E. Taniş,&nbsp;F. Akman,&nbsp;U. Holikulov,&nbsp;A. S. Kazachenko,&nbsp;A. S. Kazachenko,&nbsp;N. Issaoui,&nbsp;O. M. Al-Dossary,&nbsp;L. G. Bousiakou","doi":"10.1134/S1990793125701520","DOIUrl":"10.1134/S1990793125701520","url":null,"abstract":"<p>This study explores the solvent effects on the structural, electronic, and vibrational properties of Triallyl Isocyanurate (TAIC) using a combined experimental and theoretical approach. Density Functional Theory (DFT) calculations at the B3LYP/6-311++G(d,p) level and experimental Fourier Transform Infrared (FT-IR) spectroscopy were employed to analyze the influence of different solvents (water, Tetrahydrofuran (THF), Dimethyl sulfoxide (DMSO), and acetonitrile (ACN)) on TAIC. The electronic properties of TAIC were examined through molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analyses, revealing an energy gap ranging from 4.8229 eV (THF) to 4.8366 eV (water). Ultraviolet-visible (UV-Vis) spectroscopy demonstrated that solvent interactions primarily affect absorption intensity rather than peak positions. To further investigate noncovalent interactions and electron density distribution, topological analyses, including Atoms in Molecules (AIM), Non-Covalent Interaction Reduced Density Gradient (NCI-RDG), and Electron Localization Function (ELF)-Localized Orbital Locator (LOL) analyses, were performed. AIM analysis confirmed the presence of hydrogen bonding in TAIC-solvent systems, with electron density and its Laplacian values at bond critical points (BCPs) ranging from 0.0085–0.0233 au (water), 0.0067–0.0106 au (THF), 0.0081–0.0104 au (DMSO), and 0.0043–0.0097 au (ACN). The hydrogen bond energies varied from –0.97 to –5.62 kcal/mol.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 2","pages":"150 - 161"},"PeriodicalIF":1.4,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147626299","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}