Tamara V. Shushpanova , Nikolay A. Bokhan , Galina B. Slepchenko , Evgeniya V. Markova , Olga V. Shushpanova , Irina N. Smirnova , Alexei A. Zaitsev , Natalia E. Kolomiets , Vera Yu. Kuksenok , Victor D. Filimonov
{"title":"Halonal, an original benzoylated phenobarbital derivative anticonvulsant: in vivo evaluation, chemometric and molecular docking studies of enantiomers","authors":"Tamara V. Shushpanova , Nikolay A. Bokhan , Galina B. Slepchenko , Evgeniya V. Markova , Olga V. Shushpanova , Irina N. Smirnova , Alexei A. Zaitsev , Natalia E. Kolomiets , Vera Yu. Kuksenok , Victor D. Filimonov","doi":"10.1016/j.mencom.2024.10.027","DOIUrl":"10.1016/j.mencom.2024.10.027","url":null,"abstract":"<div><div>An original phenobarbital anticonvulsant Halonal, 5-ethyl-1-(2-fluorobenzoyl)-5-phenylpyrimidine-2,4,6(1<em>H</em>,3<em>H</em>,5<em>H</em>)-trione, stimulated the cellular immune and the humoral response in long-term alcoholized male (CBAxC57Bl/6) F1 mice to the level of healthy animals. Voltammetry was found to be suitable for determination of Halonal <em>R</em>/<em>S</em>-enantiomeric ratio, which was exemplified on the authentic sample with the <em>R</em>/<em>S</em>-composition of 40:60. Molecular docking (Schrödinger program, Glide) showed that Halonal behaved as a benzonal derivative interacting with GABA<sub>A</sub>R <em>via</em> the BARB binding site, with <em>S</em>-Halonal having higher similarity score than its <em>R</em>-enantiomer because of a different orientation of the 2-fluorobenzoyl substituent.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 854-858"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743918","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}
Sofya P. Balabanova , Alexey A. Voronin , Alexandr M. Churakov , Michael S. Klenov , Ivan V. Fedyanin , Yurii A. Strelenko , Vladimir A. Tartakovsky
{"title":"A new conjugated tripoid N4 system containing furazan and triazolofurazan cores linked by a nitrogen bridge","authors":"Sofya P. Balabanova , Alexey A. Voronin , Alexandr M. Churakov , Michael S. Klenov , Ivan V. Fedyanin , Yurii A. Strelenko , Vladimir A. Tartakovsky","doi":"10.1016/j.mencom.2024.10.029","DOIUrl":"10.1016/j.mencom.2024.10.029","url":null,"abstract":"<div><div>Two thermostable representatives of methyl-substituted triazolofurazan derivatives with zwitterionic N<sup>+</sup><img>N<sup>–</sup> bonds were obtained <em>via</em> the thermal cyclization of <em>N</em>,<em>N’</em>-bis(azidofurazanyl)-<em>N</em>-methyltriazene. 5-(<em>N</em>-Azidofurazanyl-<em>N</em>-methylamino)triazolofurazan was the product of known intramolecular reaction of neighboring azido and azo groups. Its isomer with methyl group in the triazolofurazan core was formed in the course of new cyclization of azido and triazene groups representing an original N<img>N bond formation reaction giving an unusual zwitterionic heterocyclic system.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 862-864"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743920","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}
Nikita V. Egil , Alexander D. Zagrebaev , Pavel V. Medvedev , Alexander A. Alexandrov , Anton P. Bagliy , Sergey V. Chapek , Alexander A. Guda , Alexander V. Soldatov
{"title":"High-throughput screening of gold nanoparticle synthesis parameters in droplet microfluidics","authors":"Nikita V. Egil , Alexander D. Zagrebaev , Pavel V. Medvedev , Alexander A. Alexandrov , Anton P. Bagliy , Sergey V. Chapek , Alexander A. Guda , Alexander V. Soldatov","doi":"10.1016/j.mencom.2024.10.005","DOIUrl":"10.1016/j.mencom.2024.10.005","url":null,"abstract":"<div><div>A 3D printed microreactor and UV-VIS spectral diagnostic system were adapted for an automatic protocol for screening parameters of citrate-based droplet synthesis of gold nanoparticles. Using this system, 27 combinations of synthesis parameters were screened within an hour and data were collected from more than 1000 individual droplets with nanoparticles. The developed system allows both filtering the spectra of target droplets and conducting a comprehensive multivariate analysis of all key descriptors.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 783-785"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743935","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}
Yury A. Teterin , Mikhail V. Ryzhkov , Andrei E. Putkov , Konstantin I. Maslakov , Anton Yu. Teterin , Kirill E. Ivanov , Stepan N. Kalmykov , Vladimir G. Petrov
{"title":"Electronic structure and chemical bond in MdO2","authors":"Yury A. Teterin , Mikhail V. Ryzhkov , Andrei E. Putkov , Konstantin I. Maslakov , Anton Yu. Teterin , Kirill E. Ivanov , Stepan N. Kalmykov , Vladimir G. Petrov","doi":"10.1016/j.mencom.2024.10.011","DOIUrl":"10.1016/j.mencom.2024.10.011","url":null,"abstract":"<div><div>The calculation of the electronic structure of MdO<sub>2</sub> was carried out using the fully relativistic method of discrete variation (RDV), a scheme of molecular orbitals (MO) was built and a histogram of the spectrum of X-ray photoelectron spectroscopy (XPS) was constructed in the range of electron binding energies (BE) 0–∼40 eV. It was discovered that the complex structure of the XPS spectrum of valence electrons is associated with the formation of the outer valence molecular orbitals (OVMO, BE from 0 to ∼15 eV) and of the inner valence molecular orbitals (IVMO, BE from ∼15 to ∼40 eV). The effective charge of Md in MdO<sub>2</sub> calculated from the MO compositions was equal to +0.50 electrons. IVMO electrons were found to weaken the bond formed by OVMO in MdO<sub>2</sub> by ∼34%.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 802-804"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743812","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":"One-pot two-step synthesis of γ-keto sulfones in deep eutectic solvent","authors":"Lisha Ye , Zhida Zhao , En-xue Lei , Liang Wang","doi":"10.1016/j.mencom.2024.09.027","DOIUrl":"10.1016/j.mencom.2024.09.027","url":null,"abstract":"<div><div>Acidic deep eutectic solvent was prepared from choline chloride and trifluoromethanesulfonic acid at room temperature. Reaction between aromatic aldehydes and arylacetylenes in this solvent gave chalcones whose <em>in situ</em> reaction with sodium arenesulfinates in water successfully provided γ-keto sulfones in good yields. This deep eutectic solvent could be easily recovered and reused for several runs.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 5","pages":"Pages 709-710"},"PeriodicalIF":1.8,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433877","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}
Ekaterina I. Marchenko , Elena A. Kobeleva , Nikolay N. Eremin , Eugene A. Goodilin , Alexey B. Tarasov
{"title":"Symmetry relationships between hybrid lead halide perovskite-derived phases: vacancy ordering as a key classification factor","authors":"Ekaterina I. Marchenko , Elena A. Kobeleva , Nikolay N. Eremin , Eugene A. Goodilin , Alexey B. Tarasov","doi":"10.1016/j.mencom.2024.09.008","DOIUrl":"10.1016/j.mencom.2024.09.008","url":null,"abstract":"<div><div>For the first time, based on symmetry group–subgroup relation-ships, an approach is presented to create a clear classification of hybrid lead halides with low-dimensional vacancy-ordered perovskite-related crystal structures to facilitate the identification and prediction of hybrid lead-halide materials that have desired properties.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 5","pages":"Pages 650-652"},"PeriodicalIF":1.8,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142431927","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}
Ekaterina A. Komissarova , Sergei A. Kuklin , Alina F. Latypova , Sergei L. Nikitenko , Victoria V. Ozerova , Maria N. Kevreva , Nikita A. Emelianov , Lyubov A. Frolova , Pavel A. Troshin
{"title":"Novel dithieno[3,2-f:2’,3’-h]quinoxaline-based polymers as hole transport materials for perovskite solar cells","authors":"Ekaterina A. Komissarova , Sergei A. Kuklin , Alina F. Latypova , Sergei L. Nikitenko , Victoria V. Ozerova , Maria N. Kevreva , Nikita A. Emelianov , Lyubov A. Frolova , Pavel A. Troshin","doi":"10.1016/j.mencom.2024.09.010","DOIUrl":"10.1016/j.mencom.2024.09.010","url":null,"abstract":"<div><div>Two novel conjugated polymers comprised of 2,3-R<sub>2</sub>-di- thieno[3,2-<em>f</em>:2<em>’</em>,3<em>’</em>-<em>h</em>]quinoxaline, where R is 3<em>’</em>-(octyloxy)- phenyl (P1) or 2<em>’</em>-(2-ethylhexyl)thiophen-4<em>’</em>-yl (P2), and 2,1,3-benzothiadiazole have been synthesized using the Stille cross-coupling reaction. The synthesized polymers were investigated as hole transport layer (HTL) materials in perovskite solar cells. Polymer P2 as an HTL material provided improved short-circuit current and open-circuit voltage and, correspondingly, enhanced power conversion efficiency of perovskite solar cells compared to that of polymer P1.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 5","pages":"Pages 656-659"},"PeriodicalIF":1.8,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433567","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}
Elizaveta M. Nemygina , Natalia N. Udalova , Ekaterina I. Marchenko , Alexandra K. Moskalenko , Eugene A. Goodilin , Alexey B. Tarasov
{"title":"Key features of perovskite solar cells operando stabilization with ionic liquid choline cinnamate","authors":"Elizaveta M. Nemygina , Natalia N. Udalova , Ekaterina I. Marchenko , Alexandra K. Moskalenko , Eugene A. Goodilin , Alexey B. Tarasov","doi":"10.1016/j.mencom.2024.09.011","DOIUrl":"10.1016/j.mencom.2024.09.011","url":null,"abstract":"<div><div>The ionic liquid choline cinnamate was applied for the first time as a defect passivator in light-absorbing layers of perovskite solar cells (PSCs). It was found that bulk passivation with an addition of 0.5% ionic liquid notably enhances the photothermal stability of PSCs, while surface passivation leads to the opposite effect with the loss of device stability, due to the complex origin of the influence of choline cinnamate on the defect structure and microstructure of hybrid halide perovskites.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 5","pages":"Pages 660-663"},"PeriodicalIF":1.8,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433687","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}
Tatyana V. Sviridova , Lubov Yu. Sadovskaya , Olga V. Matrosova , Marina V. Vishnetskaya , Alexander I. Kokorin , Dmitry V. Sviridov
{"title":"Catalytic activity of MoO3:V2O5 mixed oxides towards oxidation reactions: the nature of catalytic centers","authors":"Tatyana V. Sviridova , Lubov Yu. Sadovskaya , Olga V. Matrosova , Marina V. Vishnetskaya , Alexander I. Kokorin , Dmitry V. Sviridov","doi":"10.1016/j.mencom.2024.09.029","DOIUrl":"10.1016/j.mencom.2024.09.029","url":null,"abstract":"<div><div>Singlet oxygen emission and peroxide generation at the surface of molybdenum–vanadium oxides evidenced that the catalytic activity of a MoO<sub>3</sub>:V<sub>2</sub>O<sub>5</sub> mixed oxide at 70–175 °C was governed by the formation of peroxo groups in the interaction of molecular oxygen with adjacent V<sup>iv</sup> surface centers; the thermolysis of these groups yielded singlet oxygen capable of oxidizing selectively alcohols to aldehydes.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 5","pages":"Pages 715-717"},"PeriodicalIF":1.8,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433692","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}
Olga I. Gyrdasova, Rina F. Samigullina, Elena V. Vladimirova, Irina S. Medyankina, Larisa Yu. Buldakova, Mikhail Yu. Yanchenko, Liliya A. Pasechnik
{"title":"Precursor method for the synthesis of highly dispersed ZrO2 doped with scandium","authors":"Olga I. Gyrdasova, Rina F. Samigullina, Elena V. Vladimirova, Irina S. Medyankina, Larisa Yu. Buldakova, Mikhail Yu. Yanchenko, Liliya A. Pasechnik","doi":"10.1016/j.mencom.2024.09.005","DOIUrl":"10.1016/j.mencom.2024.09.005","url":null,"abstract":"<div><div>The solid solutions of Zr<sub>1–</sub><em><sub>x</sub></em>Sc<em><sub>x</sub></em>O<sub>2–</sub><em><sub>δ</sub></em> (0 < <em>x</em> ≤ 0.1) were prepared using a precursor technology, and their structural, optical, and photocatalytic characteristics were studied. Mixed formates synthesized by an original method were used as precursors. Scandium favored the formation of ZrO<sub>2</sub> in tetragonal syngony and increased its photoactivity in the UV range.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 5","pages":"Pages 640-642"},"PeriodicalIF":1.8,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433573","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}