Pub Date : 2024-07-02DOI: 10.1134/s0036024424700304
Hui Xu, Shipeng Wang, Rongrong Xie
Abstract
A simple sol-gel method has been utilized to synthesize MAl2O4:Cr catalysts (M = Mg, Co, Zn). The spinel-type MAl1.9Cr0.1O4 was formed after Cr ions were introduced into MAl2O4, as confirmed by various characterization methods. The particle size of MAl2O4:Cr catalyst increases with the increasing of the M ion radius, and CoAl2O4:Cr catalyst has the highest uniformity with an average particle size of 60 nm. The CoAl2O4:Cr catalyst is effective in degrading oil and gas field wastewater through the combination of ultrasonic and simulated solar irradiation and has a high visible light absorption coefficient. The CoAl2O4:Cr catalyst has high cyclic stability, and its optimal catalyst content is 0.5 g/L. Capture experiment and possible mechanism analysis confirm that the electrons, holes, hydroxyl radicals and superoxide radicals are the main active species in CoAl2O4:Cr catalyst for the degradation of oil and gas field wastewater.
{"title":"Study on the Catalytic Mechanism of MAl2O4:Cr Catalysts (M = Mg, Co, Zn) under the Synergistic Effect of Ultrasound and Simulated Solar Irradiation on the Degradation of Oil and Gas Field Wastewater","authors":"Hui Xu, Shipeng Wang, Rongrong Xie","doi":"10.1134/s0036024424700304","DOIUrl":"https://doi.org/10.1134/s0036024424700304","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A simple sol-gel method has been utilized to synthesize MAl<sub>2</sub>O<sub>4</sub>:Cr catalysts (M = Mg, Co, Zn). The spinel-type MAl<sub>1.9</sub>Cr<sub>0.1</sub>O<sub>4</sub> was formed after Cr ions were introduced into MAl<sub>2</sub>O<sub>4</sub>, as confirmed by various characterization methods. The particle size of MAl<sub>2</sub>O<sub>4</sub>:Cr catalyst increases with the increasing of the M ion radius, and CoAl<sub>2</sub>O<sub>4</sub>:Cr catalyst has the highest uniformity with an average particle size of 60 nm. The CoAl<sub>2</sub>O<sub>4</sub>:Cr catalyst is effective in degrading oil and gas field wastewater through the combination of ultrasonic and simulated solar irradiation and has a high visible light absorption coefficient. The CoAl<sub>2</sub>O<sub>4</sub>:Cr catalyst has high cyclic stability, and its optimal catalyst content is 0.5 g/L. Capture experiment and possible mechanism analysis confirm that the electrons, holes, hydroxyl radicals and superoxide radicals are the main active species in CoAl<sub>2</sub>O<sub>4</sub>:Cr catalyst for the degradation of oil and gas field wastewater.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525028","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}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700262
M. A. Kovanova, A. S. Postnov, A. S. Vashurin
Abstract
The electrochemical properties of vitamin B6 have been studied. Its analytical signal was obtained using a gold electrode modified with cobalt(II) tetra-4-sulfophthalocyaninate. The optimum experimental conditions were determined. A technique for immobilizing the modifier on the surface of the gold electrode is proposed. The mechanism of vitamin B6 oxidation on the electrode was examined.
{"title":"Voltammetric Determination of Vitamin B6 Using a Modified Gold Electrode","authors":"M. A. Kovanova, A. S. Postnov, A. S. Vashurin","doi":"10.1134/s0036024424700262","DOIUrl":"https://doi.org/10.1134/s0036024424700262","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The electrochemical properties of vitamin B<sub>6</sub> have been studied. Its analytical signal was obtained using a gold electrode modified with cobalt(II) tetra-4-sulfophthalocyaninate. The optimum experimental conditions were determined. A technique for immobilizing the modifier on the surface of the gold electrode is proposed. The mechanism of vitamin B<sub>6</sub> oxidation on the electrode was examined.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525104","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}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700201
A. E. Ryzhikova, T. I. Shabatina, V. E. Bochenkov
Abstract
The influence of the geometrical parameters of truncated gold nanocones on the sensitivity of plasmon resonance systems based on them has been studied. The dependence of the bulk refractive index sensitivity on the height, side face inclination angle, and base diameter of the nanocone was studied by the finite-difference time domain method. The parameters corresponding to the highest sensitivity of biosensors based on these particles were identified, and ways to increase it were proposed.
{"title":"Sensitivity of Localized Surface Plasmon Resonance of Truncated Nanocones to the Refractive Index of the Medium","authors":"A. E. Ryzhikova, T. I. Shabatina, V. E. Bochenkov","doi":"10.1134/s0036024424700201","DOIUrl":"https://doi.org/10.1134/s0036024424700201","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The influence of the geometrical parameters of truncated gold nanocones on the sensitivity of plasmon resonance systems based on them has been studied. The dependence of the bulk refractive index sensitivity on the height, side face inclination angle, and base diameter of the nanocone was studied by the finite-difference time domain method. The parameters corresponding to the highest sensitivity of biosensors based on these particles were identified, and ways to increase it were proposed.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525105","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}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700286
Jinming Hu, Yanqing Cai, Jing Guo, Ying Xu
Abstract
The electrochemical behavior of PbCl2 in NaCl–KCl molten salt on graphite and molybdenum electrodes was investigated using cyclic voltammetry, square wave voltammetry, chronopotentiometry, and open circuit chronopotentiometry at 750°C. A pair of redox peaks for Pb(II)/Pb was observed from the cyclic voltammetry (CV) results, with cathodic peak potentials of –0.16 and –0.2 V at the molybdenum and graphite electrodes, respectively. It was also confirmed that the reduction of Pb(II)/Pb was a one-step reduction process with a two-electron transfer and a quasi-reversible process. Square wave voltammetry (SWV) was also used to confirm the accuracy of the CV results further. The diffusion coefficients of Pb(II) ions on molybdenum and graphite electrodes were calculated using the Berzins-Delahay equation, which were 3.85 × 10–5 and 7.42 × 10–5 cm2 s–1, respectively. Similarly, the diffusion coefficients were also calculated using the Sand equation, which were 2.89 × 10–5 and 4.55 × 10–5 cm2 s–1, respectively. In addition, the deposition and dissolution behavior of Pb(II) on molybdenum and graphite electrodes were further investigated with chronopotentiometry (CP) and open circuit chronopotentiometry (OCP), respectively, and the results obtained were in agreement with the CV and SWV results. This study lays a foundation for the recycling of secondary Pb resources and the preparation of Ti–Pb alloys by electrodeposition method in molten salt.
{"title":"Electrochemical Behavior of Pb(II) in NaCl–KCl Molten Salts","authors":"Jinming Hu, Yanqing Cai, Jing Guo, Ying Xu","doi":"10.1134/s0036024424700286","DOIUrl":"https://doi.org/10.1134/s0036024424700286","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The electrochemical behavior of PbCl<sub>2</sub> in NaCl–KCl molten salt on graphite and molybdenum electrodes was investigated using cyclic voltammetry, square wave voltammetry, chronopotentiometry, and open circuit chronopotentiometry at 750°C. A pair of redox peaks for Pb(II)/Pb was observed from the cyclic voltammetry (CV) results, with cathodic peak potentials of –0.16 and –0.2 V at the molybdenum and graphite electrodes, respectively. It was also confirmed that the reduction of Pb(II)/Pb was a one-step reduction process with a two-electron transfer and a quasi-reversible process. Square wave voltammetry (SWV) was also used to confirm the accuracy of the CV results further. The diffusion coefficients of Pb(II) ions on molybdenum and graphite electrodes were calculated using the Berzins-Delahay equation, which were 3.85 × 10<sup>–5</sup> and 7.42 × 10<sup>–5</sup> cm<sup>2</sup> s<sup>–1</sup>, respectively. Similarly, the diffusion coefficients were also calculated using the Sand equation, which were 2.89 × 10<sup>–5</sup> and 4.55 × 10<sup>–5</sup> cm<sup>2</sup> s<sup>–1</sup>, respectively. In addition, the deposition and dissolution behavior of Pb(II) on molybdenum and graphite electrodes were further investigated with chronopotentiometry (CP) and open circuit chronopotentiometry (OCP), respectively, and the results obtained were in agreement with the CV and SWV results. This study lays a foundation for the recycling of secondary Pb resources and the preparation of Ti–Pb alloys by electrodeposition method in molten salt.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525023","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}
Pub Date : 2024-05-31DOI: 10.1134/s0036024424050200
B. K. Novosadov
Abstract
High-resolution spectroscopy of small molecules and radicals is associated with the interpretation of rotational-vibrational spectra, the theory of which is based on the study of the internal motions of a free system of particles and its rotation as a whole. In this paper, in addition to the differential geometry methods, a vector version of the transformation of the kinetic energy operator for a system of many particles is considered, in which the energy operator of the system rotation as a whole is expressed in terms of the square of the total angular momentum relative to the center of mass of the particle system. It is shown that the construction of a solution to the Schrödinger equation for atomic-molecular systems in the form of a multipolar harmonic product and an energy eigenfunction is consistent with the conclusion obtained by methods of differential geometry that the internal motions of multiparticle systems are realized under the condition of zero angular momentum and under the influence of effective centrifugal potentials, and additional gradient contributions corresponding to the rotational states of the total angular momentum that take place in the system of many particles also at zero value of the total angular momentum.
{"title":"On the Vector Model of Transformation of the Kinetic Energy Operator of Multiparticle Systems to the Description of Internal Motions","authors":"B. K. Novosadov","doi":"10.1134/s0036024424050200","DOIUrl":"https://doi.org/10.1134/s0036024424050200","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>High-resolution spectroscopy of small molecules and radicals is associated with the interpretation of rotational-vibrational spectra, the theory of which is based on the study of the internal motions of a free system of particles and its rotation as a whole. In this paper, in addition to the differential geometry methods, a vector version of the transformation of the kinetic energy operator for a system of many particles is considered, in which the energy operator of the system rotation as a whole is expressed in terms of the square of the total angular momentum relative to the center of mass of the particle system. It is shown that the construction of a solution to the Schrödinger equation for atomic-molecular systems in the form of a multipolar harmonic product and an energy eigenfunction is consistent with the conclusion obtained by methods of differential geometry that the internal motions of multiparticle systems are realized under the condition of zero angular momentum and under the influence of effective centrifugal potentials, and additional gradient contributions corresponding to the rotational states of the total angular momentum that take place in the system of many particles also at zero value of the total angular momentum.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141193130","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}
Pub Date : 2024-05-31DOI: 10.1134/s0036024424050170
V. V. Kubarev, E. N. Chesnokov
Abstract
The unique parameters of the Novosibirsk free electron laser (NovoFEL) allow unique experiments on the spectroscopy of molecules to be performed at the Shared Resource Center. The radiation parameters of terahertz NovoFEL are article described in detail. The molecular spectroscopy experiments performed on this laser are given with the corresponding references in which they are described. Possible but as yet unperformed experiments on terahertz NovoFEL in the field of ultra-high-resolution molecular spectroscopy are considered.
{"title":"Experiments on Molecular Spectroscopy at the Novosibirsk Terahertz Free Electron Laser","authors":"V. V. Kubarev, E. N. Chesnokov","doi":"10.1134/s0036024424050170","DOIUrl":"https://doi.org/10.1134/s0036024424050170","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The unique parameters of the Novosibirsk free electron laser (NovoFEL) allow unique experiments on the spectroscopy of molecules to be performed at the Shared Resource Center. The radiation parameters of terahertz NovoFEL are article described in detail. The molecular spectroscopy experiments performed on this laser are given with the corresponding references in which they are described. Possible but as yet unperformed experiments on terahertz NovoFEL in the field of ultra-high-resolution molecular spectroscopy are considered.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141194748","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}
Pub Date : 2024-05-31DOI: 10.1134/s003602442405025x
Seda Alkan, Tufan Topal, Emin Karapınar
Abstract
In this study, 1,2-phenylenediamine-bis(isonitrosomethoxy-p-tolil keton) ligand and its Cu metal complex were synthesized and its structure was determined by spectroscopic methods. UV-visible spectra, mass and NMR spectra were investigated in chloroform. The FTIR spectra of these compounds were characterized in solid state. The geometry of the optimized ligand was calculated at 6-31G(d,p) levels by DFT/B3LYP method. The HOMO and LUMO void energies, MEP analysis, vibration analysis, geometric structure, 13C-NMR and 1H-NMR chemical shift calculations and other parameters of this calculated compound were obtained with the DFT/B3LYP/6-31G(d,p) basis set. The antibacterial activity of the ligand and complex was tested against gram positive and gram negative bacteria (Escherichia coli and Staphylococcus aureus). Molecular docking was performed to identify the binding sites of the compounds. The biological activity and drug-likeness of the ligand and complex were investigated.
{"title":"Synthesis and Characterization of New Oxime Ligand and Its Cu(II) Complex: DFT Calculations, in Vitro Antibacterial Activity, Drug-Likeness Properties, and Molecular Docking Studies","authors":"Seda Alkan, Tufan Topal, Emin Karapınar","doi":"10.1134/s003602442405025x","DOIUrl":"https://doi.org/10.1134/s003602442405025x","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>In this study, 1,2-phenylenediamine-bis(isonitrosomethoxy-<i>p</i>-tolil keton) ligand and its Cu metal complex were synthesized and its structure was determined by spectroscopic methods. UV-visible spectra, mass and NMR spectra were investigated in chloroform. The FTIR spectra of these compounds were characterized in solid state. The geometry of the optimized ligand was calculated at 6-31G(<i>d</i>,<i>p</i>) levels by DFT/B3LYP method. The HOMO and LUMO void energies, MEP analysis, vibration analysis, geometric structure, <sup>13</sup>C-NMR and <sup>1</sup>H-NMR chemical shift calculations and other parameters of this calculated compound were obtained with the DFT/B3LYP/6-31G(<i>d</i>,<i>p</i>) basis set. The antibacterial activity of the ligand and complex was tested against gram positive and gram negative bacteria (<i>Escherichia coli</i> and <i>Staphylococcus aureus</i>). Molecular docking was performed to identify the binding sites of the compounds. The biological activity and drug-likeness of the ligand and complex were investigated.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141193205","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}
Pub Date : 2024-05-31DOI: 10.1134/s0036024424050248
K. S. Rutkowski, S. M. Melikova
Abstract
The IR spectra of solutions of mixtures of volatile anesthetics (enflurane, isoflurane) and dimethyl ether were studied by cryospectroscopy in the temperature range 120–160 K. The formation of complexes has been observed: dimers at lower concentrations and trimers at higher concentrations. The results of quantum-chemical calculations are in qualitative agreement with the results of measurements.
摘要 在 120-160 K 的温度范围内，通过冷冻光谱法研究了挥发性麻醉剂（恩氟烷、异氟烷）和二甲醚混合物溶液的红外光谱。量子化学计算的结果与测量结果基本一致。
{"title":"Noncovalent Interactions between Volatile Anesthetics (Enflurane, Isoflurane) and Dimethyl Ether. Spectroscopic Demonstration of Trimer Formation","authors":"K. S. Rutkowski, S. M. Melikova","doi":"10.1134/s0036024424050248","DOIUrl":"https://doi.org/10.1134/s0036024424050248","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The IR spectra of solutions of mixtures of volatile anesthetics (enflurane, isoflurane) and dimethyl ether were studied by cryospectroscopy in the temperature range 120–160 K. The formation of complexes has been observed: dimers at lower concentrations and trimers at higher concentrations. The results of quantum-chemical calculations are in qualitative agreement with the results of measurements.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141193334","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}
Pub Date : 2024-05-31DOI: 10.1134/s0036024424050315
Xiaolan Zeng, Xueli Wang, Shuang Shu, Yan Wang
Abstract
Density functional theory (DFT) calculation at the M06-2X/6-311+G(d,p) level was carried out to investigate aqueous degradation reactions of neutral and anionic forms of flumequine (FLU(N) and FLU(A)) induced by hydroxyl ((^{ bullet }{kern 1pt} {text{OH}})) and sulfate radicals (({text{SO}}_{4}^{{ bullet - }})), including (^{ bullet }{kern 1pt} {text{OH}}) (({text{SO}}_{4}^{{ bullet - }})) addition (ADD), H atom abstraction (HAA) and single electron transfer (SET). The oxidation performance of (^{ bullet }{kern 1pt} {text{OH}}) and ({text{SO}}_{4}^{{ bullet - }}) as an oxidant was analyzed. The computational results indicated that the degradation reactions of FLU(N) and FLU(A) involving (^{ bullet }{kern 1pt} {text{OH}}) (({text{SO}}_{4}^{{ bullet - }})) have some common features, namely, two ADD pathways involving C2 and C4 positions or C1 and C2 atoms in all six addition reactions are kinetically the most favorable, while the ADD pathway related to C3 atom is always the most unfavorable. Two HAA pathways associated with C7 and C9 atoms are the most advantageous in all HAA reactions. Moreover, the ADD pathway involving a C(sp2)−H bond is always easier to proceed than the HAA channel related to the same C atom. In addition, all SET reactions between FLU(N) or FLU (A) and (^{ bullet }{kern 1pt} {text{OH}}) (({text{SO}}_{4}^{{ bullet - }})) were found to have the highest Gibbs free energy of activation (ΔrG≠) compared with other parallel channels, and hence could be ruled out from the degradation mechanism of FLU. In most cases, the ADD pathway is the most favorable of all possible reaction channels. The reactivity of FLU(A) was found to be higher than that of FLU(N). Compared with ({text{SO}}_{4}^{{ bullet - }}), (^{ bullet }{kern 1pt} {text{OH}}) is a stronger oxidant in degrading FLU(N). However, the opposite situation can be observed for degradation of FLU(A). Hydroxylation and ring-opening of quinolone ring are important subsequent processes for favorable ADD and HAA intermediates.
{"title":"Aqueous Degradation of Flumequine Induced by Hydroxyl and Sulfate Radicals: A Theoretical Research","authors":"Xiaolan Zeng, Xueli Wang, Shuang Shu, Yan Wang","doi":"10.1134/s0036024424050315","DOIUrl":"https://doi.org/10.1134/s0036024424050315","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Density functional theory (DFT) calculation at the M06-2X/6-311+G(<i>d,p</i>) level was carried out to investigate aqueous degradation reactions of neutral and anionic forms of flumequine (FLU(N) and FLU(A)) induced by hydroxyl (<span>(^{ bullet }{kern 1pt} {text{OH}})</span>) and sulfate radicals (<span>({text{SO}}_{4}^{{ bullet - }})</span>), including <span>(^{ bullet }{kern 1pt} {text{OH}})</span> (<span>({text{SO}}_{4}^{{ bullet - }})</span>) addition (ADD), H atom abstraction (HAA) and single electron transfer (SET). The oxidation performance of <span>(^{ bullet }{kern 1pt} {text{OH}})</span> and <span>({text{SO}}_{4}^{{ bullet - }})</span> as an oxidant was analyzed. The computational results indicated that the degradation reactions of FLU(N) and FLU(A) involving <span>(^{ bullet }{kern 1pt} {text{OH}})</span> (<span>({text{SO}}_{4}^{{ bullet - }})</span>) have some common features, namely, two ADD pathways involving C2 and C4 positions or C1 and C2 atoms in all six addition reactions are kinetically the most favorable, while the ADD pathway related to C3 atom is always the most unfavorable. Two HAA pathways associated with C7 and C9 atoms are the most advantageous in all HAA reactions. Moreover, the ADD pathway involving a C(<i>sp</i><sup>2</sup>)−H bond is always easier to proceed than the HAA channel related to the same C atom. In addition, all SET reactions between FLU(N) or FLU (A) and <span>(^{ bullet }{kern 1pt} {text{OH}})</span> (<span>({text{SO}}_{4}^{{ bullet - }})</span>) were found to have the highest Gibbs free energy of activation (Δ<sub>r</sub><i>G</i><sup>≠</sup>) compared with other parallel channels, and hence could be ruled out from the degradation mechanism of FLU. In most cases, the ADD pathway is the most favorable of all possible reaction channels. The reactivity of FLU(A) was found to be higher than that of FLU(N). Compared with <span>({text{SO}}_{4}^{{ bullet - }})</span>, <span>(^{ bullet }{kern 1pt} {text{OH}})</span> is a stronger oxidant in degrading FLU(N). However, the opposite situation can be observed for degradation of FLU(A). Hydroxylation and ring-opening of quinolone ring are important subsequent processes for favorable ADD and HAA intermediates.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141193209","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}
Pub Date : 2024-05-31DOI: 10.1134/s0036024424050108
D. A. Safin
Abstract
3-Methoxysalicylaldehyde (1) and 3-ethoxysalicylaldehyde (2) were studied and analyzed. A Hirshfeld surface analysis has allowed to establish that reciprocal H⋅⋅⋅X (X = H, C, O) contacts are the dominant ones in the crystal structures of both aldehydes. The DFT-based calculations revealed electronic features of the studied compounds. Accordingly, the values of the HOMO and LUMO allowed to compute the so-called global descriptors. ADMET properties of 1 and 2 were revealed by the means of the SwissADME and ProTox-II online instruments. Potential antiviral activities of the reported salicylaldehyde derivatives against a number of the SARS-CoV-2 proteins were predicted in silico. Both molecules are potentially active toward all the applied proteins with the most pronounced activity revealed for Nonstructural protein 3 (Nsp3_range 207–379-MES). Molecular dynamics modeling was additionally applied to study the stability of the resulting Nsp3_range 207–379-MES–1 and Nsp3_range 207–379-MES–2 complexes.
{"title":"3-Methoxy- and 3-Ethoxysalicylaldehydes: Structural, DFT, and Optical Studies, and in Silico Prediction of the Antiviral Activity","authors":"D. A. Safin","doi":"10.1134/s0036024424050108","DOIUrl":"https://doi.org/10.1134/s0036024424050108","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>3-Methoxysalicylaldehyde (<b>1</b>) and 3-ethoxysalicylaldehyde (<b>2</b>) were studied and analyzed. A Hirshfeld surface analysis has allowed to establish that reciprocal H⋅⋅⋅X (X = H, C, O) contacts are the dominant ones in the crystal structures of both aldehydes. The DFT-based calculations revealed electronic features of the studied compounds. Accordingly, the values of the HOMO and LUMO allowed to compute the so-called global descriptors. ADMET properties of <b>1</b> and <b>2</b> were revealed by the means of the SwissADME and ProTox-II online instruments. Potential antiviral activities of the reported salicylaldehyde derivatives against a number of the SARS-CoV-2 proteins were predicted in silico. Both molecules are potentially active toward all the applied proteins with the most pronounced activity revealed for Nonstructural protein 3 (Nsp3_range 207–379-MES). Molecular dynamics modeling was additionally applied to study the stability of the resulting Nsp3_range 207–379-MES–<b>1</b> and Nsp3_range 207–379-MES–<b>2</b> complexes.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141194918","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号