Doklady Physical Chemistry最新文献

{"title":"Thermodynamic and DFT-Based Analysis of Anti-Inflammatory Drug with D-Mannitol in Aqueous System","authors":"Sumaira Shoukat,&nbsp;Muhammad Asghar Jamal,&nbsp;Faiz Ahmed,&nbsp;Majid Muneer","doi":"10.1134/S0012501625600809","DOIUrl":"10.1134/S0012501625600809","url":null,"abstract":"<p>The current research work combines thermo-acoustic measurements with density functional theory (DFT) analysis to elucidate the molecular interactions between the non-steroidal anti-inflammatory drug (NSAID) diclofenac sodium (DS) and the commonly used pharmaceutical excipient <i>D-</i>mannitol in an aqueous environment. It is crucial to comprehend drug-excipient interactions to maximize formulation performance. Density (ρ) and sound velocity (<i>u</i>) of above mentioned anti-inflammatory drug with various concentrations of <i>D-</i>mannitol in an aqueous system was measured at a temperature range 293.15–313.15 K and 101.325 kPa pressure. The observed data of density and sound velocity were further used to compute apparent and partial molar volume (<span>({{{not O}}_{{v}}},{not O}_{{v}}^{^circ })</span>), transfer of partial molar volume (<span>({{Delta }_{{operatorname{tr} }}}{not O}_{{v}}^{^circ })</span>), apparent and partial molar compressibility (<span>({{{not O}}_{k}},{not O}_{k}^{^circ })</span>), adiabatic compressibility (β), and hydration number (<i>n</i>_H). Pair and triplet interaction coefficients, <i>V</i>_AB and <i>V</i>_ABB, indicate the domination of pairwise interaction. Positive values of <span>({{Delta }_{{operatorname{tr} }}}{not O}_{{v}}^{^circ })</span> for the investigated system indicate the predominant ion-hydrophilic/hydrophilic interactions. The DFT calculations confirm that hydrogen bonding and ion-hydrophilic interactions are being strengthened in an aqueous phase. These findings are consistent with the hydrogen bonding capability of mannitol and its capacity to modulate the local solvent structure, providing a mechanistic foundation for rational excipient selection and formulation optimization.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"521 1","pages":"24 - 35"},"PeriodicalIF":1.1,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357821","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":"Gold Nanoparticle-Capped Oligonucleotides Method of Nucleic Acid Detection Using Four-Way Junction DNA Probes","authors":"M. Bobkova,&nbsp;P. Filatov,&nbsp;P. Luganskaya,&nbsp;G. Bobkov,&nbsp;D. Gorbenko","doi":"10.1134/S0012501625600925","DOIUrl":"10.1134/S0012501625600925","url":null,"abstract":"<p>A local surface plasmon resonance (LSPR)-based biosensor utilizing four-way junction (4WJ) DNA probes and gold nanoparticles (Au NPs) was developed for detection and genotyping of <i>Mycobacterium tuberculosis</i>. The sensor combines Au nanorods functionalized with a 4WJ probe and universal molecular beacon (UMB)-capped Au nanospheres, enabling target-induced nanoparticle assembly only in a presence of specific DNA analyte. These sensors achieved a limit of detection (LOD) of 8.5 nM for rifampicin-resistant <i>M. tuberculosis</i> DNA for fluorescent detection and 50 nM for LSPR detection, demonstrating specificity for single-nucleotide variation (SNV) discrimination in the <i>vapC37</i> gene. The approach offers a new cost-effective, rapid combination of 2 technologies: conventional SPR microscopy and 4WJ probes, with potential post-amplification applications in point-of-care tuberculosis diagnostics.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"521 1","pages":"45 - 52"},"PeriodicalIF":1.1,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357848","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":"Impact of Applied Potential on Nucleation Mechanism in the Early Stages of Nanostructured Indium Thin Film Electrodeposition","authors":"Oualid Dilmi,&nbsp;Hadjira Benhedid,&nbsp;Rabah Asseli","doi":"10.1134/S0012501625600639","DOIUrl":"10.1134/S0012501625600639","url":null,"abstract":"<p>In this study, cyclic voltammetry and chronoamperometry techniques were employed to investigate the effect of applied potential on the electrocrystallization kinetics of indium electrodeposition onto platinum and indium tin oxide (ITO) substrates. The deposition was carried out in an acidic medium (pH 4) containing indium trichloride (InCl₃) and sodium citrate at room temperature. Potentiostatic current transients were analyzed based on the Scharifker–Hills model. The surface morphology of the indium deposits was examined using scanning electron microscopy (SEM), while atomic force microscopy (AFM) was utilized to assess surface roughness. Results revealed that the nucleation of indium on the platinum substrate follows an instantaneous mechanism with three-dimensional hemispherical growth. The maximum current density (<i>i</i>_m) increased linearly with the applied potential, whereas the nucleation density (<i>N</i>₀) and the time to reach maximum current (<i>t</i>_m) showed an exponential dependence on it. At deposition potentials of –1.2 and –1.3 V, the indium grains exhibited spherical morphology with nanoscale dimensions and relatively smoother surfaces.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"521 1","pages":"53 - 62"},"PeriodicalIF":1.1,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357847","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":"Synergistic Theoretical and Experimental Investigation of Novel Quinacridone-Based Chromophores for Textile Applications","authors":"Yaqoob Shah,&nbsp;Muhammad Ramzan Saeed Ashraf Janjua,&nbsp;Asim Mansha,&nbsp;Muhammad Asif Javaid,&nbsp;Muhammad Tahir Hussain","doi":"10.1134/S0012501625600937","DOIUrl":"10.1134/S0012501625600937","url":null,"abstract":"<p>The contemporary textile industry is increasingly seeking chromophores that can provide vibrant, long-lasting coloration and minimizing environmental impact. Effective performance relies on chromophores exhibiting pronounced colorimetric intensity, strong fiber-dye affinity, and superior thermal and photochemical stability, all of which are essential for sustainable, high-performance textile applications. A series of structurally customized quinacridone-derived dyes were developed, modeled, and synthesized to provide better chromatic depth, enhanced fastness properties, increased heat resistance, and strong dye-fiber affinity. Density functional theory was used to clarify molecular structures. Fourier transform infrared spectroscopy (FTIR) and liquid chromatography-mass spectrometry (LC-MS) were used for thorough spectroscopic validation. The electronic excitation characteristics of the synthesized derivatives R, QR1, QR2, and QR3 were interrogated through a combined theoretical-experimental framework. Among these systems, QR3 manifested the most pronounced bathochromic displacement, exhibiting λ_max values of 560 nm, computed using the CAM-B3LYP functional with the aug-cc-pVTZ basis set and 562 nm as verified experimentally. This derivative further distinguished itself by demonstrating exceptional resilience toward photo-degradation, aqueous laundering and mechanical abrasion, underscoring its superior fastness behaviour. Frontier molecular orbital analysis revealed substantial molecular polarizability and a well-defined intramolecular charge-transfer trajectory extending from donor-enriched HOMO orbitals toward acceptor-centered LUMO domains. The structural integrity of all derivatives, including elemental composition and molar mass, was unequivocally substantiated through liquid chromatography-mass spectrometry and Fourier transform infrared spectroscopy. Dye-fiber interaction studies yielded exhaustion and fixation efficiencies in the 55–65% range, indicating effective substrate affinity. Colorimetric profiling within the CIELAB space generated favorable L*, a*, b*, C*, and h* coordinates across the series, with QR1–QR3 attaining an h* values of 291.34, 279.94, and 210.03, consistent with a distinctly dense chromatic signatures. Collectively, these observations designate engineered quinacridone derivatives Q1–QR3 as compelling contenders for next-generation, high-performance textile coloration technologies.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"521 1","pages":"11 - 23"},"PeriodicalIF":1.1,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357850","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":"Theoretical Evaluation of the Ability of Carbon Nanotube to Adsorb Thiourea","authors":"N. Rastin,&nbsp;M. Nasr-Esfahani","doi":"10.1134/S0012501625600469","DOIUrl":"10.1134/S0012501625600469","url":null,"abstract":"<p>In this work, three armchair configurations (<i>n</i>, <i>n</i>), where <i>n</i> = 5, 6, or 7 of carbon nanotube were selected to investigate as an absorbent to remove thiourea molecules. Density functional theory utilizes the principles of quantum mechanics to calculate changes in the electronic properties of CNTs before and after the adsorption of thiourea at two different positions on the CNTs. The obtained data from HOMO and LUMO energies of <i>T</i>_<i>x</i> (<i>n</i>, <i>n</i>), where <i>x</i> = I, O, show that the conductivity of complexes is increased due to the reduction of band gap energies. The thermodynamically favorable adsorption of thiourea was confirmed by the negative values of binding energies for all complexes. According to the calculation of total density of state (TDOS) and partial density of state (PDOS), the changes in energy states around Fermi levels show the change in electronic properties after thiourea adsorption. Values of chemical potential and electrophilicity for all complexes show an increase in their stability and electrophilic properties, respectively.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"521 1","pages":"36 - 44"},"PeriodicalIF":1.1,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357822","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":"Investigation of Molecular Interactions in Binary Liquid Mixtures of Benzyl Acetate with Isomers of Butyl Amine (n-Butylamine, sec-Butylamine, tert-Butylamine) at Varying Temperatures through Thermodynamic Properties","authors":"Ramachandra Rao Panem,&nbsp;Setti Rajani,&nbsp;Ganesh Babu Bathula,&nbsp;Bolloju Satheesh","doi":"10.1134/S0012501625600810","DOIUrl":"10.1134/S0012501625600810","url":null,"abstract":"<p>In this study, the density and dynamic viscosity of pure liquids and their mixtures were measured over the entire benzyl acetate composition for binary systems of benzyl acetate with butyl amine isomers (<i>n-</i>butylamine, <i>sec</i>-butylamine, and <i>tert</i>-butylamine) at 298.15 to 308.15 K temperature under atmospheric pressure. Excess molar volume and deviation in viscosity were computed from measured data and correlated with Redlich–Kister model data. Predict the formation of intermolecular interactions between benzyl acetate and isomeric butyl amine based on excess molar volume and deviation in viscosity results. The obtained excess molar volume had a negative deviation, whereas the deviation in viscosity had a positive deviation across the whole benzyl acetate composition range. The excess molar volume and deviation in viscosity data suggested to the formation of a molecular interaction (H-bonding and packing efficiency) between benzyl acetate and butyl amine isomers. Explain the impact of temperature on molecular interactions. In addition, the Jouyban–Acree (J–A) model was used to analyze measured density and dynamic viscosity data.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"521 1","pages":"1 - 10"},"PeriodicalIF":1.1,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357849","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":"Freezing and Glassy Transition of Supercooled Water Confined in Mesoporous Nanochannels","authors":"Saroja Rani Bhupatiraju,&nbsp;K. Tharini,&nbsp;Sirisha Bandi,&nbsp;C. R. Venkateswara Rao","doi":"10.1134/S0012501625600767","DOIUrl":"10.1134/S0012501625600767","url":null,"abstract":"<p>Over a broad frequency and temperature range, the dielectric characteristics of water contained in 2.5 nm mesoporous nanochannels were investigated. Two noticeable relaxation peaks, dependent on frequency and temperature, were seen in the dielectric tests. Following a thermally stimulated mechanism analogous to that of bulk ice, the glassy transitions of water inside nanochannels cause a low-temperature relaxation. Freezing of water inside the MCM-41 nanochannels is responsible for the non-Arrhenius-type behaviour seen during elevated temperature relaxation (230–280 K).</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 6","pages":"164 - 171"},"PeriodicalIF":1.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147579294","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":"Crystal-Field Energy Levels and Zero Field Splitting Parameters Modeling for Mn2+ Infused Single Crystals of Mg Cs2(SO4)2·6H2O","authors":"Maroj Bharati,&nbsp;Vikram Singh,&nbsp;Ram Kripal","doi":"10.1134/S0012501625600780","DOIUrl":"10.1134/S0012501625600780","url":null,"abstract":"<p>The crystal field and zero field splitting parameters of the Mn²⁺ infused MgCs₂(SO₄)₂·6H₂O (MCS) single crystals are modeled using the superposition model. The evaluated parameters are consistent with those from EPR. The result of EPR experiment that the Mg²⁺ site is occupied by the Mn²⁺ ion in MCS is confirmed. Programs for crystal field analysis and crystal field parameters are used to obtain optical spectra of the crystal. A good correspondence is seen with the positions of the experimental bands. As a result, theoretical computation verifies the observations of experiment.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 6","pages":"195 - 202"},"PeriodicalIF":1.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147579298","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":"Oscillatory Nature of Crystallization of Polyethers from Melts","authors":"S. A. Vshivkov,&nbsp;E. V. Rusinova,&nbsp;K. A. Skripov","doi":"10.1134/S0012501625600901","DOIUrl":"10.1134/S0012501625600901","url":null,"abstract":"<p>The crystallization of three samples of polyethylene glycols of different molecular weights from melts was studied by polarization microscopy method. An oscillatory mechanism of PEG crystallization was found, manifested in an increase and decrease in the layer-by-layer crystallization rate. The crystallization of polyether is described by the Kolmogorov–Avrami equation.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 6","pages":"159 - 163"},"PeriodicalIF":1.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147579295","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 Aditoprim and Brodimoprim as Green Corrosion Inhibitors: Integrating DFT, Topological Analyses, and Monte Carlo Simulations","authors":"Rebaz Obaid Kareem,&nbsp;Yousif Hussein Azeez,&nbsp;Rebaz Anwar Omer,&nbsp;Lana Omer Ahmed,&nbsp;Seda Hekim","doi":"10.1134/S0012501625600731","DOIUrl":"10.1134/S0012501625600731","url":null,"abstract":"<p>Corrosion, the oxidative degradation of metals in aggressive environments, poses significant economic and environmental challenges. This study comprehensively evaluates the structural, electronic, and adsorption properties of Aditoprim (ADP) and Brodimoprim (BDP) as green corrosion inhibitors using density functional theory DFT and B3LYP/6–311++G(2d,p) level of theory, topological analyses, and Monte Carlo (MC) simulations in dry and acid environment comprising 100 water molecules, 4 hydronium ions (H₃O⁺), and 4 chloride ions (Cl^–1). A 25 Å vacuum layer was applied along the *<i>c</i>*-axis to mitigate periodic interactions on the Fe(110) surface. Fukui function and Mulliken charge analyses identify nucleophilic/electrophilic sites, while MEP maps highlight reactive regions. Results reveal efficient electron charge transfer from inhibitor to metal, with ADP exhibiting superior adsorption energy and electron-donating ability, attributed to its dimethylamino moiety. The lower HOMO–LUMO energy gap of ADP (4.636 eV) compared to BDP (5.138 eV) correlates with higher reactivity and inhibition potential. These computational insights support the design of effective green corrosion inhibitors.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 6","pages":"182 - 194"},"PeriodicalIF":1.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147579297","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}