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Chromatographic Separation of Hydrophilic Organophosphates on a Porous Graphitized Carbon Sorbent Hypercarb Using an Aqueous Solution of Formic Acid As a Mobile Phase 以甲酸水溶液为流动相在多孔石墨化碳吸附剂 Hypercarb 上进行亲水性有机磷酸酯的色谱分离
IF 0.7
Moscow University Chemistry Bulletin Pub Date : 2024-10-16 DOI: 10.3103/S0027131424700342
K. S. Gutenev, M. A. Statkus, G. I. Tsizin
{"title":"Chromatographic Separation of Hydrophilic Organophosphates on a Porous Graphitized Carbon Sorbent Hypercarb Using an Aqueous Solution of Formic Acid As a Mobile Phase","authors":"K. S. Gutenev,&nbsp;M. A. Statkus,&nbsp;G. I. Tsizin","doi":"10.3103/S0027131424700342","DOIUrl":"10.3103/S0027131424700342","url":null,"abstract":"<p>The possibility of the elution of hydrophilic organophosphorus substances using a concentration gradient of formic acid in an aqueous mobile phase on a Hypercarb porous graphitized carbon sorbent is studied. The analytes are detected on a monoquadrupole mass spectrometer. The retention of analytes is studied by varying the composition of the mobile phase before injection of the sample solution. It is shown that the effect of the stepwise gradient elution on the retention of analytes is primarily due to the state of the sorbent surface rather than the elution ability of the phases. The displacement “quasi-ion exchange” mechanism of analyte retention seems to be most probable.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"79 5","pages":"318 - 324"},"PeriodicalIF":0.7,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142443284","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Prediction of the Vibration-Rotation Absorption Spectra of the ({text{D}}_{2}^{{16}}{text{O}}) Molecule ν2 Band by Solving the Operator Perturbation Theory Direct Problem and a Refinement of the Effective Rotational Hamiltonians 通过解决算子钝扰理论直接问题和完善有效旋转哈密顿，预测({text{D}}_{2}^{16}}{text{O}})分子ν2 带的振动旋转吸收光谱
IF 0.7
Moscow University Chemistry Bulletin Pub Date : 2024-10-16 DOI: 10.3103/S002713142470024X
E. O. Dobrolyubov, V. M. Manuylov, S. V. Krasnoshchekov
{"title":"A Prediction of the Vibration-Rotation Absorption Spectra of the ({text{D}}_{2}^{{16}}{text{O}}) Molecule ν2 Band by Solving the Operator Perturbation Theory Direct Problem and a Refinement of the Effective Rotational Hamiltonians","authors":"E. O. Dobrolyubov,&nbsp;V. M. Manuylov,&nbsp;S. V. Krasnoshchekov","doi":"10.3103/S002713142470024X","DOIUrl":"10.3103/S002713142470024X","url":null,"abstract":"<p>Based on the solution of the direct vibrational-rotational problem with the Watson Hamiltonian using Van Vleck perturbation theory, employing the quantum-chemical (CCSD(T)/aug-cc-pVQZ) molecular geometry of molecule <span>({text{D}}_{2}^{{16}}{text{O}})</span>, sextic force field, and cubic dipole moment surface, absorption spectra and spectroscopic constants of effective rotational Hamiltonians (A-reduction) for the ground state and ν<sub>2</sub> band are predicted. Theoretical sixth-order vibrational (fourth for dipole operators) and third-order rotational perturbative methods are based on a systematic procedure for calculating rotational commutators using the normal ordering of cylindrical angular momentum operators. The obtained reduced spectroscopic constants are refined and augmented by being fitted into sets of experimental energy levels. The new effective Hamiltonians significantly improve the reproduction of the experimental data for <i>J</i> ≤ 30, and the computed intensities accurately reproduce the observed values.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"79 4","pages":"246 - 256"},"PeriodicalIF":0.7,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142443231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Potential Parameters for Evaluating Ion Diffusion Activation in Solid Electrolytes Based on Stabilized Zirconium Oxide 评估基于稳定氧化锆的固体电解质中离子扩散活化的潜在参数
IF 0.7
Moscow University Chemistry Bulletin Pub Date : 2024-10-16 DOI: 10.3103/S0027131424700287
A. V. Rozhkov, S. K. Ignatov, E. V. Suleimanov
{"title":"Potential Parameters for Evaluating Ion Diffusion Activation in Solid Electrolytes Based on Stabilized Zirconium Oxide","authors":"A. V. Rozhkov,&nbsp;S. K. Ignatov,&nbsp;E. V. Suleimanov","doi":"10.3103/S0027131424700287","DOIUrl":"10.3103/S0027131424700287","url":null,"abstract":"<p>The activation energies for the diffusion of oxygen ions in yttria-stabilized zirconia (YSZ) (one of the promising solid electrolytes for fuel cell technologies), as estimated in molecular dynamics (MD) studies using the Buckingham classical potential, are found to be significantly lower than the experimental values. A possible reason for this discrepancy is the improper calibration of the potential, whose parameters were previously tuned using simple model systems. In this study, three sets of potential parameters are developed based on the calibration of interatomic potentials using periodic DFT calculations in an extended system. The results of MD simulations using these developed parameter sets significantly better reproduce the experimental values of activation energy when varying the dopant content in the solid electrolyte.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"79 4","pages":"279 - 287"},"PeriodicalIF":0.7,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142443291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evolution of Electronic Properties along the Path from a Covalent to a Tetrel Bond in the Synthesis of Tetraphenyl Substituted Compounds 合成四苯基取代化合物过程中从共价键到四键的电子特性演变
IF 0.7
Moscow University Chemistry Bulletin Pub Date : 2024-10-16 DOI: 10.3103/S0027131424700275
O. S. Borodina, A. E. Masunov, E. V. Bartashevich
{"title":"Evolution of Electronic Properties along the Path from a Covalent to a Tetrel Bond in the Synthesis of Tetraphenyl Substituted Compounds","authors":"O. S. Borodina,&nbsp;A. E. Masunov,&nbsp;E. V. Bartashevich","doi":"10.3103/S0027131424700275","DOIUrl":"10.3103/S0027131424700275","url":null,"abstract":"<p>The evolution of the electronic characteristics of chemical bonds formed and broken along the path of the bimolecular nucleophilic substitution reaction at a tetrahedral central atom, which is the Tt=C, Si, and Ge atom, is analyzed. For this purpose, the reaction paths of the step-by-step replacement of the chlorine atom with the phenyl fragment are modeled, and the energy characteristics of the equilibrium initial, transition, and final states are obtained within the framework of the DFT. For different reaction centers, which are atoms of the carbon group (Tt), changes in electron density distributions and shifts in the positions of the extremes of the total static and electrostatic potential for the forming C–Tt and breaking Tt–Cl bonds along the reaction path are compared. Quantitative criteria are refined that determine the region of existence of a typical noncovalent tetrel bond Tt…Cl, allowing it to be distinguished from a covalent one. Establishment of the properties of the transition state stabilizing tetrel bond may be useful for monitoring the efficient synthesis of covalent organic framework precursors.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"79 4","pages":"268 - 278"},"PeriodicalIF":0.7,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142443232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Antimicrobial Properties of Chitosan Nanoascorbate of Bombyx mori 甲壳素纳米抗坏血酸酯的合成及其抗菌特性
IF 0.7
Moscow University Chemistry Bulletin Pub Date : 2024-10-16 DOI: 10.3103/S002713142470038X
K. K. Pirniyazov, D. I. Asrakulova, S. Sh. Rashidova
{"title":"Synthesis and Antimicrobial Properties of Chitosan Nanoascorbate of Bombyx mori","authors":"K. K. Pirniyazov,&nbsp;D. I. Asrakulova,&nbsp;S. Sh. Rashidova","doi":"10.3103/S002713142470038X","DOIUrl":"10.3103/S002713142470038X","url":null,"abstract":"<p>The nanoascorbate of chitosan of <i>Bombyx mori</i> is synthesized from low-molecular-weight chitosan (LMWC) using the suspension method. Its physicochemical and antimicrobial properties against <i>Fusarium oxysporum</i>, which causes diseases of mulberry trees, are studied. The resulting chitosan nanoascorbate based on LMWC has a higher inhibition zone compared to any other variants against the mulberry <i>Fusarium oxysporum</i> culture. It is found that when wheat seeds are treated with nanoascorbate chitosan at a component ratio of LMWC : AC = 4 : 1, the incidence of smut fungus decreases by 6.6 and 2.4% compared to the control and standards, respectively. The influence of a ratio of chitosan and ascorbic acid components on the formation of chitosan nanoascorbate is found. The structural properties of <i>Bombyx mori</i> nanoascorbate chitosan are studied with IR spectroscopy.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"79 5","pages":"345 - 350"},"PeriodicalIF":0.7,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142443283","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Indirect Determination of the Hydrogen Index of Small Volume Solutions by Digital Colorimetry 通过数字比色法间接测定小体积溶液的氢指数
IF 0.7
Moscow University Chemistry Bulletin Pub Date : 2024-10-16 DOI: 10.3103/S0027131424700330
K. V. Oskolok, O. V. Monogarova, A. V. Garmay, M. M. Ivanova
{"title":"Indirect Determination of the Hydrogen Index of Small Volume Solutions by Digital Colorimetry","authors":"K. V. Oskolok,&nbsp;O. V. Monogarova,&nbsp;A. V. Garmay,&nbsp;M. M. Ivanova","doi":"10.3103/S0027131424700330","DOIUrl":"10.3103/S0027131424700330","url":null,"abstract":"<p>A technique for the indirect determination of the hydrogen index of aqueous solutions of small volumes (ranging from microliters to hundreds of microliters) by digital colorimetry with the use of consumer optical raster imaging devices is proposed. Determining the pH does not require constant color scales or information about the concentration of the acid-base indicator in the solution. A prototype of a handheld pH analyzer, based on a smartphone, is developed for out-of-laboratory applications. The accuracy of the pH determination results is confirmed by the potentiometry and spectrophotometry techniques.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"79 5","pages":"311 - 317"},"PeriodicalIF":0.7,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142443212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fabrication and Thermoresponsive Properties of Thin Copolymer Films of N-Isopropylacrylamide and Acrylamide N-Isopropylacrylamide 和 Acrylamide 共聚物薄膜的制作和热致伸缩特性
IF 0.7
Moscow University Chemistry Bulletin Pub Date : 2024-10-16 DOI: 10.3103/S0027131424700329
N. S. Sopova, V. A. Timoshenko, V. E. Bochenkov
{"title":"Fabrication and Thermoresponsive Properties of Thin Copolymer Films of N-Isopropylacrylamide and Acrylamide","authors":"N. S. Sopova,&nbsp;V. A. Timoshenko,&nbsp;V. E. Bochenkov","doi":"10.3103/S0027131424700329","DOIUrl":"10.3103/S0027131424700329","url":null,"abstract":"<p>A new technique is proposed for obtaining thin films of a cross-copolymer of poly-<i>N</i>-isopropylacrylamide and acrylamide on glass and silicon surfaces. The technique is based on polymerization of individual monomers followed by the crosslinking of polymer chains during spin-coating onto a substrate. The effect of temperature on the hydrophobicity of the obtained films is studied. Reversible changes in the contact angle are demonstrated when the substrate temperature is varied above and below 35°C.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"79 5","pages":"307 - 310"},"PeriodicalIF":0.7,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142443233","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Application of Matrix Solid-Phase Dispersion Combined with Gas Chromatography-Mass Spectrometry for the Determination of Bisphenol A in Fresh-Water Fishes 应用基质固相分散结合气相色谱-质谱法测定淡水鱼类中的双酚 A
IF 0.7
Moscow University Chemistry Bulletin Pub Date : 2024-10-16 DOI: 10.3103/S0027131424700391
A. S. Gubin, A. A. Kushnir, P. T. Sukhanov
{"title":"Application of Matrix Solid-Phase Dispersion Combined with Gas Chromatography-Mass Spectrometry for the Determination of Bisphenol A in Fresh-Water Fishes","authors":"A. S. Gubin,&nbsp;A. A. Kushnir,&nbsp;P. T. Sukhanov","doi":"10.3103/S0027131424700391","DOIUrl":"10.3103/S0027131424700391","url":null,"abstract":"<p>Matrix solid-phase dispersion using a humate-based magnetic sorbent is proposed as an efficient method for the concentration of bisphenol A from fish muscular and hepatic tissue samples followed by the chromatography-mass spectrometry determination of an analyte prederivatized with acetic anhydride. Under the optimum concentration conditions (the stirring time is 10 min and the sorbent weight is 0.05 g), the recovery of bisphenol A upon single sorption reaches 85%. The percentage desorption exceeds 99% (the eluate is methanol, the time is 3 min, and the volume is 1 mL). The maximum enrichment factor is 718. The limit of the detection of bisphenol A is 0.15 μg/kg (on a dry basis) for muscular tissue and 0.25 μg/kg for liver.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"79 5","pages":"351 - 357"},"PeriodicalIF":0.7,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142443181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cryochemical Synthesis of Hybrid Nanoforms Based on Silver and Antibacterial Drug Dioxidine by the Low-Temperature Condensation of Vapor from the Gas Phase 通过气相蒸汽的低温凝结低温化学合成基于银和抗菌药物二氧六环的混合纳米形式
IF 0.7
Moscow University Chemistry Bulletin Pub Date : 2024-10-16 DOI: 10.3103/S0027131424700317
A. V. Soloviev, S. A. Gromova, Ya. A. Gromova, A. V. Shabatin, Yu. N. Morosov, T. I. Shabatina
{"title":"Cryochemical Synthesis of Hybrid Nanoforms Based on Silver and Antibacterial Drug Dioxidine by the Low-Temperature Condensation of Vapor from the Gas Phase","authors":"A. V. Soloviev,&nbsp;S. A. Gromova,&nbsp;Ya. A. Gromova,&nbsp;A. V. Shabatin,&nbsp;Yu. N. Morosov,&nbsp;T. I. Shabatina","doi":"10.3103/S0027131424700317","DOIUrl":"10.3103/S0027131424700317","url":null,"abstract":"<p>Hybrid nanoforms based on silver and the antibacterial drug dioxidine (2,3-bis-(hydroxymethyl)quinoxaline 1,4-di-<i>N</i>-oxide) are prepared by the method of joint cocondensation of metal and ligand vapors on a liquid nitrogen-cooled surface. The samples obtained are characterized by FTIR-, UV-Vis, and XPS-spectroscopy, as well as ТЕМ, SEM, and powder X-ray phase analysis (ХРА). It is shown that cryomodified nanoforms preferably consist of the anhydrous triclinic (T-phase) crystal phase of dioxidine. The dimensions of dioxidine particles ranged from 50 to 300 nm and the average size of doping silver nanoparticles is 15 ± 3 nm. The broadening of the diffraction patterns belonging to silver shows the transition of metallic silver to the nanoscale state. The FTIR results indicate hybrid nanoforms stabilized by the donor-acceptor interactions of surface silver atoms with the hydroxyl groups and with the donor N-atoms of quinoxaline cycles of dioxidine molecules.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"79 5","pages":"301 - 306"},"PeriodicalIF":0.7,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142443170","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The Structure and Dynamics of the Enzyme–Substrate Complex of N-Acetylaspartylglutamate Synthase According to the Computer Simulation Data 计算机模拟数据显示的 N-乙酰天冬氨酰谷氨酸合成酶酶-底物复合物的结构和动力学特征
IF 0.7
Moscow University Chemistry Bulletin Pub Date : 2024-10-16 DOI: 10.3103/S0027131424700238
I. V. Polyakov, A. V. Krivitskaya, M. G. Khrenova
{"title":"The Structure and Dynamics of the Enzyme–Substrate Complex of N-Acetylaspartylglutamate Synthase According to the Computer Simulation Data","authors":"I. V. Polyakov,&nbsp;A. V. Krivitskaya,&nbsp;M. G. Khrenova","doi":"10.3103/S0027131424700238","DOIUrl":"10.3103/S0027131424700238","url":null,"abstract":"<p><i>N</i>-Acetylaspartylglutamate (NAAG) is the most common dipeptide in brain cells, which is synthesized using the enzyme <i>N</i>-acetylaspartylglutamate synthase. In this study, we utilize bioinformatics methods to predict the protein structure based on the primary sequence of the coding gene, classical molecular dynamics to obtain a stable protein complex with <i>N</i>-acetylaspartate and glutamate ligands within the trajectory, and machine learning methods to analyze, describe, and select potential reactive and nonreactive conformations of the model system describing the enzyme–substrate complex. Molecular dynamics trajectories are obtained for a set of selected conformations within the framework of the method of combined quantum and classical molecular mechanics, and the active site of the protein–ligand complex and potential reaction mechanism are characterized.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"79 4","pages":"239 - 245"},"PeriodicalIF":0.7,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142443229","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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