Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.001
Aleksei V. Meshkov, Veronika Yu. Yurova, Timur A. Aliev, Vladimir V. Potapov, Maria D. Rudakova, Artem P. Ageev, Ekaterina V. Skorb
An overview of modern technologies in the field of laboratory automation, such as robotics and the use of computer vision, is presented. The main methods and equipment required for the automation process are discussed. A brief description of the implementation of collaborative robots and computer vision systems in automated laboratory work-stations is given, and a specific example of a centrifugation procedure is considered.
{"title":"Collaborative robots using computer vision applications in a chemical laboratory","authors":"Aleksei V. Meshkov, Veronika Yu. Yurova, Timur A. Aliev, Vladimir V. Potapov, Maria D. Rudakova, Artem P. Ageev, Ekaterina V. Skorb","doi":"10.1016/j.mencom.2024.10.001","DOIUrl":"10.1016/j.mencom.2024.10.001","url":null,"abstract":"<div><div>An overview of modern technologies in the field of laboratory automation, such as robotics and the use of computer vision, is presented. The main methods and equipment required for the automation process are discussed. A brief description of the implementation of collaborative robots and computer vision systems in automated laboratory work-stations is given, and a specific example of a centrifugation procedure is considered.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 769-773"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744181","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 : 2024-11-01DOI: 10.1016/j.mencom.2024.10.015
Oleg V. Samsonov , Georgy P. Goryunov , Dmitry V. Uborsky , Andrey F. Asachenko , Jo Ann M. Canich , Jian Yang , Alexander Z. Voskoboynikov
A series of sulfur-bridged bis(2-indenyl) zirconocenes were synthesized and tested for ethylene/1-octene co- polymerization and 1-decene oligomerization. Zirconocene bearing two 5,6-positioned methyl substituents in indenyl moieties, distant from the metal center, appeared to be an active catalyst producing 1-decene oligomers with high content of unsaturated vinylidene end groups, which is preferable for post-functionalization.
{"title":"Sulfur-bridged bis(2-indenyl) zirconocenes and their performance in olefin polymerization","authors":"Oleg V. Samsonov , Georgy P. Goryunov , Dmitry V. Uborsky , Andrey F. Asachenko , Jo Ann M. Canich , Jian Yang , Alexander Z. Voskoboynikov","doi":"10.1016/j.mencom.2024.10.015","DOIUrl":"10.1016/j.mencom.2024.10.015","url":null,"abstract":"<div><div>A series of sulfur-bridged bis(2-indenyl) zirconocenes were synthesized and tested for ethylene/1-octene co- polymerization and 1-decene oligomerization. Zirconocene bearing two 5,6-positioned methyl substituents in indenyl moieties, distant from the metal center, appeared to be an active catalyst producing 1-decene oligomers with high content of unsaturated vinylidene end groups, which is preferable for post-functionalization.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 815-818"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743816","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 : 2024-11-01DOI: 10.1016/j.mencom.2024.10.002
Anna V. Nartova , Andrey V. Matveev , Larisa M. Kovtunova , Aleksey G. Okunev
The universal, user-friendly online iOk Platform for automatic recognition of any type of objects in images based on deep machine learning is presented. Services aggregated in the iOk Platform significantly reduce the time spent on quantitative image analysis, decrease the influence of the subjective factor and increase the accuracy of the analysis by expanding the set of data that can be analyzed automatically. It is shown how the services can be used to analyze scanning transmission electron microscopy images obtained in heterogeneous catalysis studies, allowing for measurements of thousands of objects in an image, as well as simultaneous analysis of objects of different types, namely: nanoparticles and single sites.
{"title":"Deep machine learning for STEM image analysis","authors":"Anna V. Nartova , Andrey V. Matveev , Larisa M. Kovtunova , Aleksey G. Okunev","doi":"10.1016/j.mencom.2024.10.002","DOIUrl":"10.1016/j.mencom.2024.10.002","url":null,"abstract":"<div><div>The universal, user-friendly online iOk Platform for automatic recognition of any type of objects in images based on deep machine learning is presented. Services aggregated in the iOk Platform significantly reduce the time spent on quantitative image analysis, decrease the influence of the subjective factor and increase the accuracy of the analysis by expanding the set of data that can be analyzed automatically. It is shown how the services can be used to analyze scanning transmission electron microscopy images obtained in heterogeneous catalysis studies, allowing for measurements of thousands of objects in an image, as well as simultaneous analysis of objects of different types, namely: nanoparticles and single sites.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 774-775"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743912","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 : 2024-11-01DOI: 10.1016/j.mencom.2024.10.022
Dmitriy A. Bokarev, Galina O. Bragina, Artem R. Kolyadenkov, Alexander V. Kazakov, Alexander Yu. Stakheev
The performance of Mn/Beta in ozone catalytic oxidation (OZCO) of n-butane was optimized by variation of the Mn content (0.6–10 wt%) and localization of Mn species in the zeolite structure (as Mn2+ ions in the cationic position or MnOx species). It was found that localization of Mn2+ ions in the cationic positions of the zeolite favors high efficiency of ozone utilization in the OZCO process by minimizing O3 consumption, while the formation of Mn oxide species improves the catalyst activity at a low temperature (50–70 °C), though at the expense of the ozone utilization efficiency.
{"title":"Tuning the performance of Mn/Beta in ozone catalytic oxidation of VOCs by variation of the Mn content and its localization in the zeolite structure","authors":"Dmitriy A. Bokarev, Galina O. Bragina, Artem R. Kolyadenkov, Alexander V. Kazakov, Alexander Yu. Stakheev","doi":"10.1016/j.mencom.2024.10.022","DOIUrl":"10.1016/j.mencom.2024.10.022","url":null,"abstract":"<div><div>The performance of Mn/Beta in ozone catalytic oxidation (OZCO) of <em>n</em>-butane was optimized by variation of the Mn content (0.6–10 wt%) and localization of Mn species in the zeolite structure (as Mn<sup>2+</sup> ions in the cationic position or MnO<em><sub>x</sub></em> species). It was found that localization of Mn<sup>2+</sup> ions in the cationic positions of the zeolite favors high efficiency of ozone utilization in the OZCO process by minimizing O<sub>3</sub> consumption, while the formation of Mn oxide species improves the catalyst activity at a low temperature (50–70 °C), though at the expense of the ozone utilization efficiency.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 837-839"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743928","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 : 2024-11-01DOI: 10.1016/j.mencom.2024.10.010
Tatyana N. Gribanova, Ruslan M. Minyaev, Vladimir I. Minkin
Density functional theory calculations at the level of B3LYP/6-311+G(df,p) and wB97XD/6-311+G(df,p) predict stability of the BeO analogues of annulated cyclooctatetraene and cyclodecapentaene, BenOnHn (n = 8, 10), which uniquely feature the presence of multiple hypervalent diagonal O∙∙∙O interactions within the four-membered rings.
{"title":"BeO analogues of annulated cyclooctatetraene and cyclodecapentaene as new inorganic species with unusual multiple hypervalent O∙∙∙O interactions","authors":"Tatyana N. Gribanova, Ruslan M. Minyaev, Vladimir I. Minkin","doi":"10.1016/j.mencom.2024.10.010","DOIUrl":"10.1016/j.mencom.2024.10.010","url":null,"abstract":"<div><div>Density functional theory calculations at the level of B3LYP/6-311+G(df,p) and wB97XD/6-311+G(df,p) predict stability of the BeO analogues of annulated cyclooctatetraene and cyclodecapentaene, Be<em><sub>n</sub></em>O<em><sub>n</sub></em>H<em><sub>n</sub></em> (<em>n</em> = 8, 10), which uniquely feature the presence of multiple hypervalent diagonal O∙∙∙O interactions within the four-membered rings.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 798-801"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743811","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 : 2024-11-01DOI: 10.1016/j.mencom.2024.10.013
Maria V. Panina , Nadezhda K. Ogarkova , Pavel V. Dorovatovskii , Olesya V. Sulimova , Egor A. Sosunov , Natalia V. Cherkashina , Julia E. Makarevich , Mger A. Navasardyan , Anna S. Popova , Ilya A. Yakushev
Two novel synthetic routes were suggested for square-planar carboxylic platinum(ii) complexes with acetic, pivalic, and benzoic ligands. In the first method, heating ionic complex [Py4Pt](OAc)2 under reduced pressure gives a molecular compound trans-[Py2Pt(OAc)2] with a moderate yield. In the second method, the same starting compound [Py4Pt](OAc)2 ∙ 6 H2O is melted with pivalic or benzoic acids, which leads to analogous carboxylic trans-complexes with almost quantitative yields.
{"title":"Highly efficient synthesis of mononuclear Pt-based carboxylic complexes trans-[Py2Pt(OC(O)R)2] (R = Me, But, Ph)","authors":"Maria V. Panina , Nadezhda K. Ogarkova , Pavel V. Dorovatovskii , Olesya V. Sulimova , Egor A. Sosunov , Natalia V. Cherkashina , Julia E. Makarevich , Mger A. Navasardyan , Anna S. Popova , Ilya A. Yakushev","doi":"10.1016/j.mencom.2024.10.013","DOIUrl":"10.1016/j.mencom.2024.10.013","url":null,"abstract":"<div><div>Two novel synthetic routes were suggested for square-planar carboxylic platinum(ii) complexes with acetic, pivalic, and benzoic ligands. In the first method, heating ionic complex [Py<sub>4</sub>Pt](OAc)<sub>2</sub> under reduced pressure gives a molecular compound <em>trans-</em>[Py<sub>2</sub>Pt(OAc)<sub>2</sub>] with a moderate yield. In the second method, the same starting compound [Py<sub>4</sub>Pt](OAc)<sub>2</sub> ∙ 6 H<sub>2</sub>O is melted with pivalic or benzoic acids, which leads to analogous carboxylic <em>trans</em>-complexes with almost quantitative yields.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 808-811"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743814","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 : 2024-11-01DOI: 10.1016/j.mencom.2024.10.004
Maksim Yu. Sidorov , Mikhail E. Gasanov , Artur A. Dzeranov , Lyubov S. Bondarenko , Anastasiya P. Kiryushina , Vera A. Terekhova , Gulzhian I. Dzhardimalieva , Kamila A. Kydralieva
A new, less time-consuming and resource-intensive approach to predicting the EC50 ecotoxicity index, which is crucial for assessing the impact of compounds on ecosystems, is proposed. Efficient EC50 prediction based on infrared spectroscopy data and EC50 values from the EcoTOX database is achieved using machine learning. The best results with an F1-score of 0.83 were obtained with the SVC and XGBoost models.
{"title":"Machine learning-enabled prediction of ecotoxicity (EC50) of diverse organic compounds via infrared spectroscopy","authors":"Maksim Yu. Sidorov , Mikhail E. Gasanov , Artur A. Dzeranov , Lyubov S. Bondarenko , Anastasiya P. Kiryushina , Vera A. Terekhova , Gulzhian I. Dzhardimalieva , Kamila A. Kydralieva","doi":"10.1016/j.mencom.2024.10.004","DOIUrl":"10.1016/j.mencom.2024.10.004","url":null,"abstract":"<div><div>A new, less time-consuming and resource-intensive approach to predicting the EC<sub>50</sub> ecotoxicity index, which is crucial for assessing the impact of compounds on ecosystems, is proposed. Efficient EC<sub>50</sub> prediction based on infrared spectroscopy data and EC<sub>50</sub> values from the EcoTOX database is achieved using machine learning. The best results with an F1-score of 0.83 were obtained with the SVC and XGBoost models.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 780-782"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743914","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 : 2024-11-01DOI: 10.1016/j.mencom.2024.10.028
Olga V. Mikolaichuk , Alexandra V. Protas , Elena A. Popova , Olga S. Shemchuk , Mikhail D. Luttsev , Daler R. Dadadzhanov , Tigran A. Vartanyan , Andrey V. Petrov , Vladimir V. Sharoyko , Konstantin N. Semenov , Oleg E. Molchanov , Dmitrii N. Maistrenko
6-{[4-(Aziridin-1-yl)-6-chloro-1,3,5-triazin-2-yl]amino}-hexanoic acid methyl ester and sodium salt were synthesized from cyanuric chloride. The sodium salt would interact with free radicals of 2,2-diphenyl-1-picrylhydrazyl (DPPH) and inhibit hemolysis induced by Radachlorin. Both compounds interact with DNA with Kbin values of 1.09 × 107 and 0.99 × 107 dm3 mol−1, respectively; they also demonstrate cytotoxic activity against human cancer cell lines.
{"title":"Synthesis, physicochemical properties and in vitro cytotoxic activity of aziridine-containing derivatives of 1,3,5-triazine","authors":"Olga V. Mikolaichuk , Alexandra V. Protas , Elena A. Popova , Olga S. Shemchuk , Mikhail D. Luttsev , Daler R. Dadadzhanov , Tigran A. Vartanyan , Andrey V. Petrov , Vladimir V. Sharoyko , Konstantin N. Semenov , Oleg E. Molchanov , Dmitrii N. Maistrenko","doi":"10.1016/j.mencom.2024.10.028","DOIUrl":"10.1016/j.mencom.2024.10.028","url":null,"abstract":"<div><div>6-{[4-(Aziridin-1-yl)-6-chloro-1,3,5-triazin-2-yl]amino}-hexanoic acid methyl ester and sodium salt were synthesized from cyanuric chloride. The sodium salt would interact with free radicals of 2,2-diphenyl-1-picrylhydrazyl (DPPH) and inhibit hemolysis induced by Radachlorin. Both compounds interact with DNA with <em>K</em><sub>bin</sub> values of 1.09 × 10<sup>7</sup> and 0.99 × 10<sup>7</sup> dm<sup>3</sup> mol<sup>−1</sup>, respectively; they also demonstrate cytotoxic activity against human cancer cell lines.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 859-861"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743919","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 : 2024-11-01DOI: 10.1016/j.mencom.2024.10.036
Vyacheslav M. Misin , Sergey A. Smirnov , Tatyana G. Shikova , Igor V. Kholodkov , Natalya G. Loiko , Alexander A. Maltsev , Mikhail V. Voronkov , Vladimir A. Volkov
After grafting the N,N-dimethyl-N,N-diallylammonium chloride (DADMAC) polymer to low-density polyethylene (LDPE) using plasma, the polyethylene surface acquired wettability with water. The synthesized graft copolymer turned out to be bactericidal against gram-positive Staphylococcus aureus and gram-negative Escherichia coli.
{"title":"Creation of biocidal polyethylene surface using plasma","authors":"Vyacheslav M. Misin , Sergey A. Smirnov , Tatyana G. Shikova , Igor V. Kholodkov , Natalya G. Loiko , Alexander A. Maltsev , Mikhail V. Voronkov , Vladimir A. Volkov","doi":"10.1016/j.mencom.2024.10.036","DOIUrl":"10.1016/j.mencom.2024.10.036","url":null,"abstract":"<div><div>After grafting the <em>N</em>,<em>N</em>-dimethyl-<em>N</em>,<em>N</em>-diallylammonium chloride (DADMAC) polymer to low-density polyethylene (LDPE) using plasma, the polyethylene surface acquired wettability with water. The synthesized graft copolymer turned out to be bactericidal against gram-positive <em>Staphylococcus aureus</em> and gram-negative <em>Escherichia coli</em>.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 884-886"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743926","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 : 2024-11-01DOI: 10.1016/j.mencom.2024.10.034
Sergey A. Rzhevskiy , Olga V. Shurupova , Andrey F. Asachenko , Nikita M. Belov , Anna V. Plutalova , Elena S. Trofimchuk , Roman V. Toms , Elena V. Chernikova , Irina P. Beletskaya
The racemic salen complex of cobalt(iii) with pentafluorobenzoate axial ligand provides the synthesis of high molecular weight amorphous polypropylene carbonate and its full conversion into propylene carbonate.
{"title":"Polymerization–cyclodepolymerization of polypropylene carbonate mediated by cobalt catalyst","authors":"Sergey A. Rzhevskiy , Olga V. Shurupova , Andrey F. Asachenko , Nikita M. Belov , Anna V. Plutalova , Elena S. Trofimchuk , Roman V. Toms , Elena V. Chernikova , Irina P. Beletskaya","doi":"10.1016/j.mencom.2024.10.034","DOIUrl":"10.1016/j.mencom.2024.10.034","url":null,"abstract":"<div><div>The racemic salen complex of cobalt(iii) with pentafluorobenzoate axial ligand provides the synthesis of high molecular weight amorphous polypropylene carbonate and its full conversion into propylene carbonate.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 878-880"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744182","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}
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