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338 results on '"Zhdanov, Andrey"'

1. A Minimum Assumption Approach to MEG Sensor Array Design

Author

Zhdanov, Andrey, Nurminen, Jussi, Iivanainen, Joonas, and Taulu, Samu

Subjects
Physics - Medical Physics, Electrical Engineering and Systems Science - Signal Processing
Abstract

Objective: Our objective is to formulate the problem of the Magnetoencephalographic (MEG) sensor array design as a well-posed engineering problem of accurately measuring the neuronal magnetic fields. This is in contrast to the traditional approach that formulates the sensor array design problem in terms of neurobiological interpretability the sensor array measurements. Approach: We use the Vector Spherical Harmonics (VSH) formalism to define a figure-of-merit for an MEG sensor array. We start with an observation that, under certain reasonable assumptions, any array of $m$ perfectly noiseless sensors will attain exactly the same performance, regardless of the sensors' locations and orientations (with the exception of a negligible set of singularly bad sensor configurations). We proceed to the conclusion that under the aforementioned assumptions, the only difference between different array configurations is the effect of (sensor) noise on their performance. We then propose a figure-of-merit that quantifies, with a single number, how much the sensor array in question amplifies the sensor noise. Main results: We derive a formula for intuitively meaningful, yet mathematically rigorous figure-of-merit that summarizes how desirable a particular sensor array design is. We demonstrate that this figure-of-merit is well-behaved enough to be used as a cost function for a general-purpose nonlinear optimization methods such as simulated annealing. We also show that sensor array configurations obtained by such optimizations exhibit properties that are typically expected of high-quality MEG sensor arrays, e.g. high channel information capacity. Significance: Our work paves the way toward designing better MEG sensor arrays by isolating the engineering problem of measuring the neuromagnetic fields out of the bigger problem of studying brain function through neuromagnetic measurements.

Published
2023

2. The effect of spatial sampling on the resolution of the magnetostatic inverse problem

Author

Nurminen, Jussi, Zhdanov, Andrey, Yeo, Wan Jin, Iivanainen, Joonas, Stephen, Julia, Borna, Amir, McKay, Jim, Schwindt, Peter D. D., and Taulu, Samu

Subjects
Physics - Medical Physics, Physics - Applied Physics
Abstract

In magnetoencephalography, linear minimum norm inverse methods are commonly employed when a solution with minimal a priori assumptions is desirable. These methods typically produce spatially extended inverse solutions, even when the generating source is focal. Various reasons have been proposed for this effect, including intrisic properties of the minimum norm solution, effects of regularization, noise, and limitations of the sensor array. In this work, we express the lead field in terms of the magnetostatic multipole expansion and develop the minimum-norm inverse in the multipole domain. We demonstrate the close relationship between numerical regularization and explicit suppression of spatial frequencies of the magnetic field. We show that the spatial sampling capabilities of the sensor array and regularization together determine the resolution of the inverse solution. For the purposes of stabilizing the inverse estimate, we propose the multipole transformation of the lead field as an alternative or complementary means to purely numerical regularization.

Published
2023

3. Machine learning-assisted close-set X-ray diffraction phase identification of transition metals

Author

Zhdanov, Maksim and Zhdanov, Andrey

Subjects
Condensed Matter - Materials Science, Computer Science - Artificial Intelligence, Computer Science - Machine Learning
Abstract

Machine learning has been applied to the problem of X-ray diffraction phase prediction with promising results. In this paper, we describe a method for using machine learning to predict crystal structure phases from X-ray diffraction data of transition metals and their oxides. We evaluate the performance of our method and compare the variety of its settings. Our results demonstrate that the proposed machine learning framework achieves competitive performance. This demonstrates the potential for machine learning to significantly impact the field of X-ray diffraction and crystal structure determination. Open-source implementation: https://github.com/maxnygma/NeuralXRD., Comment: Published at the ICLR 2023 Workshop on Machine Learning for Materials, 5 pages, 1 figure

Published
2023

6. The First Example of a Polyhedral Boron Derivative of Gadolinium(Iii) Phthalocyaninate as a Promising Prototype of a Theranostic Agent

Author

Monich, Svetlana V., primary, Zhdanov, Andrey P., additional, Nelyubin, Alexey V., additional, Skribitsky, Vsevolod A., additional, Lipengolts, Alexey A., additional, Bunin, Dmitry A., additional, Martynov, Alexander G., additional, Zhizhin, Konstantin, additional, Kuznetsov, Nikolay T., additional, Gorbunova, Yulia G., additional, and Tsivadze, Aslan Yu., additional

Published
2024
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10. Carboxonium derivatives based on closo-dodecaborate anions [1,2-B12H10O2CR]−: synthesis and molecular orbital analysis.

Author

Kolbunova, Anastasia V., Klyukin, Ilya N., Novikov, Alexander S., Nelyubin, Alexey V., Zhdanov, Andrey P., Kubasov, Alexey S., Selivanov, Nikita A., Bykov, Alexander Yu., Zhizhin, Konstantin Yu., and Kuznetsov, Nikolay T.

Subjects
MOLECULAR orbitals, ANIONS, IONS, CARBOXYLIC acids
Abstract

Borylated carboxonium ions based on closo-dodecaborate anions were obtained by studying the interaction of [B12H12]2− with some carboxylic acids (RCOOH, R = CH3, C2H5, C3H7, and C6H5) in the presence of electrophilic inducers. Several electrophilic inducers were tested, and the best results were achieved with BF3*(C2H5)2O. It was established that, as in the case of closo-decaborate carboxonium derivatives, the process of [1,2-B12H10O2CR]− preparation occurs through the formation of the monosubstituted carboxonium derivative [B12H11OC(OR′)R]−, where R′ = H and C2H5. The structures of the tetrabutylammonium salts of the carboxonium derivative ((C4H9)4N)[1,2-B12H10O2CR] were established with the help of X-ray structure analysis. Comprehensive molecular orbital (MO) analysis was also carried out, and the nature of the interaction between the cluster cage and organic moiety was analysed theoretically. [ABSTRACT FROM AUTHOR]

Published
2024
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13. Synthesis and Structures of Lead(II) Complexes with Substituted Derivatives of the Closo-Decaborate Anion with a Pendant N3 Group

Author

Matveev, Evgenii Yu., primary, Dontsova, Olga S., additional, Avdeeva, Varvara V., additional, Kubasov, Alexey S., additional, Zhdanov, Andrey P., additional, Nikiforova, Svetlana E., additional, Goeva, Lyudmila V., additional, Zhizhin, Konstantin Yu., additional, Malinina, Elena A., additional, and Kuznetsov, Nikolay T., additional

Published
2023
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15. Effect of Complexation with Closo-Decaborate Anion on Photophysical Properties of Copolyfluorenes Containing Dicyanophenanthrene Units in the Main Chain

Author

Yakimanskiy, Anton A., primary, Kaskevich, Ksenia I., additional, Chulkova, Tatiana G., additional, Krasnopeeva, Elena L., additional, Voinova, Vera V., additional, Neumolotov, Nikolay K., additional, Zhdanov, Andrey P., additional, Zhizhin, Konstantin Yu., additional, Rogova, Anastasia V., additional, Tomilin, Felix N., additional, and Yakimansky, Alexander V., additional

Published
2023
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18. Reduction of Triple Bond in [B 12 H 11 NCR] − Anions by Lithium Aluminum Hydride: A Novel Approach to the Synthesis of N-Monoalkylammonio-Substituted closo -Dodecaborates.

Author

Nelyubin, Alexey V., Neumolotov, Nikolay K., Selivanov, Nikita A., Bykov, Alexander Yu., Klyukin, Ilya N., Novikov, Alexander S., Kubasov, Alexey S., Zhdanov, Andrey P., Zhizhin, Konstantin Yu., and Kuznetsov, Nikolay T.

Subjects
LITHIUM aluminum hydride, SODIUM borohydride, ANIONS
Abstract

By reacting nitrilium derivative of the closo-dodecaborate anion, Bu4N[B12H11N≡CR] (where R = Me, Et, nPr, iPr, p-tolyl), with lithium aluminum hydride (LiAlH4), N-alkylammonium derivatives of the closo-dodecaborate anion, and Bu4N[B12H11NH2CH2R], were obtained. The reduction reaction procedure was optimized, achieving yields close to quantitative (90–95%). The structure of the compound Bu4N[B12H11NH2CH2CH3] was determined using X-ray structural analysis. It was found that substituting lithium aluminum hydride (LiAlH4) with sodium borohydride (NaBH4) leads to the same products but only upon heating, while the reaction with LiAlH4 proceeds at room temperature. [ABSTRACT FROM AUTHOR]

Published
2024
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23. Synthesis and Structures of Lead(II) Complexes with Substituted Derivatives of the Closo -Decaborate Anion with a Pendant N 3 Group.

Author

Matveev, Evgenii Yu., Dontsova, Olga S., Avdeeva, Varvara V., Kubasov, Alexey S., Zhdanov, Andrey P., Nikiforova, Svetlana E., Goeva, Lyudmila V., Zhizhin, Konstantin Yu., Malinina, Elena A., and Kuznetsov, Nikolay T.

Subjects
LEAD, COBALT compounds, AZIDO group, ANIONS, ATOMIC clusters, X-ray diffraction, BORON, COBALT
Abstract

In this work, we studied lead(II) and cobalt(II) complexation of derivatives [2-B10H9O(CH2)2O(CH2)2N3]2− and [2-B10H9O(CH2)5N3]2− of the closo-decaborate anion containing pendant azido groups in the presence of 1,10-phenanthroline and 2,2′-bipyridyl. Mononuclear [PbL2{An}] and binuclear [Pb2L4(NO3)2{An}] lead complexes (where {An} is the N3-substituted boron cluster) were isolated and studied by IR spectroscopy and elemental analysis. The mononuclear lead(II) complex [Pb(phen)2[B10H9O(CH2)2O(CH2)2N3] and the binuclear lead(II) complex [Pb2(phen)4(NO3)2[B10H9O(CH2)5)N3] were determined by single-crystal X-ray diffraction. In complex [Pb2(phen)4(NO3)2[B10H9O(CH2)5)N3], the boron cluster is coordinated by the metal atom only via the 3c2e MHB bonds. In complex [Pb(phen)2[B10H9O(CH2)2O(CH2)2N3], the coordination environment of the metal includes BH groups of the boron cluster and the oxygen atom of the exo-polyhedral substituent. When the reaction was performed in a CH3CN/water mixture, the binuclear lead(II) complex [(Pb(bipy)NO3)(Pb(bipy)2NO3)(B10H9O(CH2)2O(CH2)2N3)]·CH3CN·H2O was isolated, where the boron cluster acts as a bridging ligand between lead atoms coordinated by the boron cage via the O atoms of the substituent and/or the BH groups. In the course of cobalt(II) complexation, the starting compound (Ph4P)2[B10H9O(CH2)5N3] was isolated and its structure was also determined by X-ray diffraction. Although a number of lead(II) complexes with coordinated N3 are known from the literature, no complexes with the boron cluster coordinated by the pendant N3 group involved in the metal coordination have been isolated. [ABSTRACT FROM AUTHOR]

Published
2023
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24. Effect of Complexation with Closo -Decaborate Anion on Photophysical Properties of Copolyfluorenes Containing Dicyanophenanthrene Units in the Main Chain.

Author

Yakimanskiy, Anton A., Kaskevich, Ksenia I., Chulkova, Tatiana G., Krasnopeeva, Elena L., Savilov, Serguei V., Voinova, Vera V., Neumolotov, Nikolay K., Zhdanov, Andrey P., Rogova, Anastasia V., Tomilin, Felix N., Zhizhin, Konstantin Yu., and Yakimansky, Alexander V.

Subjects
POLYFLUORENES, CHARGE transfer, NITRILES, LUMINESCENCE, FOURIER transform infrared spectroscopy
Abstract

The functionalization of copolyfluorenes containing dicyanophenanthrene units by closo-decaborate anion is described. Target copolyfluorenes were analyzed using SEM, UV-vis, luminescence, NMR, and Fourier-transform infrared (FTIR) spectroscopy. The effect of complexation with the closo-decaborate anion on the photophysical properties was studied both experimentally and theoretically. The PL data indicate an efficient charge transfer from fluorene to the dicyanophenanthrene units coordinated to the closo-decaborate. The coordination of closo-decaborate clusters to the nitrile groups of copolyfluorenes provides an important route to new materials for sensors and light-emitting devices while, at the same time, serving as a platform for further study of the nature of boron clusters. [ABSTRACT FROM AUTHOR]

Published
2023
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26. Synthesis of Disubstituted Carboxonium Derivatives of Closo-Decaborate Anion [2,6-B10H8O2CC6H5]−: Theoretical and Experimental Study

Author

Klyukin, Ilya N., primary, Kolbunova, Anastasia V., additional, Novikov, Alexander S., additional, Nelyubin, Alexey V., additional, Zhdanov, Andrey P., additional, Kubasov, Alexey S., additional, Selivanov, Nikita A., additional, Bykov, Alexander Yu., additional, Zhizhin, Konstantin Yu., additional, and Kuznetsov, Nikolay T., additional

Published
2023
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32. Hyperon signatures in the PANDA experiment at FAIR

Author

Abazov, Viktor, Abramov, Victor, Achenbach, Patrick, Afedulidis, Orestis, Ahrens, Lennart, Akram, Adeel, Al-Turany, Mohammad, Albrecht, Malte, Alexeev, Gennady, Ali, Ahmed, Alicke, Anna, Amsler, Claude, Antokhin, Evgeny, Appagere, Gandharva, Augustin, Ingo, Azizi, Kazem, Balanutsa, Pavel, Balashoff, Alexander, Barnyakov, Alexander Yu., Barucca, Gianni, Belias, Anastasios, Beloborodov, Konstantin, Bergert, Roman, Bianconi, Andrea, Bleser, Sebastian, Blinov, Alexander E., Blinov, Vladimir E., Bloms, Johannes, Boca, Gianluigi, Bodenschatz, Simon, Boelger, Niels, Böhm, Merlin, Böhm, Ralph, Bökelmann, Stephan, Bölting, Michael, Bonaventura, Daniel, Boukharov, Alexander, Bracco, Gianangelo, Bragadireanu, Mario, Brand, Philipp, Brinkmann, Kai-Thomas, Brück, Lisa, Bukharova, Marina, Bukreeva, Sofia, Bumrungkoh, Denchay, Bussa, Maria Pia, Calen, Hans, Calvo, Daniela, Capozza, Luigi, Caselle, Michele, Cederwall, Bo, Chauhan, Vinee, Chernetsky, Viacheslav, Chilingaryan, Suren, Coen, Sebastian, Corell, Oliver, Crede, Volker, Dav`ı, Fabrizio, de Boer, Remco, De Remigis, Paolo, Demekhin, Alexey, Denig, Achim, Denizli, Haluk, Deppe, Harald, Derichs, Artur, Diehl, Stefan, Dippel, Lara, Dobbs, Sean, Dodokhov, Valery Kh., Dolgolenko, Anatoly, Domagala, Mariusz, Monasterio, Maria Doncel, Dormenev, Valery, Dosdall, Rene, Dritschler, Timo, Duda, Daniel, Düren, Michael, Dzhygadlo, Roman, Efremov, Alexander, Eick, Hanna, Er, Nuray, Erlen, Thorsten, Erokhin, Alexandr, Esmail, Waleed, Eugenio, Paul, Eyrich, Wolfgang, Falk, Aniko, Fedorets, Pavel, Fedotov, Gleb, Feldbauer, Florian, Ferapontov, Valeri, Filippi, Alessandra, Filo, Grzegorz, Finger Jr, Michael, Finger, Miroslav, Fink, Mario, Firlej, Miroslaw, Fiutowski, Tomasz, Flemming, Holger, Frech, Jens, Frenkel, Celina Marie, Fritsch, Miriam, Galoyan, Aida, Gandhi, Keval, Gerasimov, Alexander, Gerhardt, Andreas, Giebenhain, Kim Tabea, Glaab, Daniel, Glazier, Derek, Glennemeier-Marke, Simon, Goldenbaum, Frank, Golovanov, Georgy, Golubev, Alexander, Goncharenko, Yury, Götzen, Klaus, Gou, Boxing, Gumbert, Katja, Hagdorn, Rene, Hahn, Christopher, Hammann, Christian, Hartmann, Jan, Heine, Greta, Heinsius, Fritz-Herbert, Heinz, Andreas, Held, Thomas, Herold, Christoph, Hetz, Benjamin, Himmelreich, Mathilde, Hoek, Matthias, Hofmann, Jan, Holtmann, Tobias, Hölzken, Fabian, Huang, Guang Shun, Idzik, Marek, Ireland, David, Jary, Vladimir, Jiang, Peiyong, Jiang, Zhu, Johansson, Tord, Kalita, Kushal, Kalugin, Nikita, Kannika, Jakapat, Kantsyrev, Alexey, Karabowicz, Radoslaw, Käser, Alexander, Kazlou, Dzmitry, Kegel, Sophie, Keshk, Iman, Kesik, Grazina, Keskin, Umut, Ketzer, Bernhard, Khalid, Faiza, Khoukaz, Alfons, Klasen, Roman, Kliemt, Ralf, Kobdaj, Chinorat, Koch, Helmut, Koch, Stefan, Kohlen, Jonas, Kononov, Sergey, Kopf, Bertram, Kopmann, Andreas, Korchak, Oleksandr, Korcyl, Grzegorz, Korcyl, Krzysztof, Korzhik, Mikhail, Kosinski, Tymoteusz, Kozak, Natalia, Krauss, Steffen, Kravchenko, Evgeniy A., Kripko, Aron, Kristi, Nikolai, Kunze, Marcel, Kupsc, Andrzej, Kurilla, Udo, Küßner, Meike, Kutuzov, Sergey, Kuyanov, Ivan A., Kveton, Antonin, Ladygina, Elena, Lalik, Rafal, Lancioni, Giovanni, Lattery, Mark, Lauth, Werner, Lebiedowicz, Piotr, Lehmann, Albert, Lehmann, Dorothee, Lehmann, Inti, Leithoff, Hans Heinrich, Levin, Andrei, Li, Jinxin, Liang, Yutie, Limphirat, Ayut, Linzen, Lukas, Lisowski, Edward, Liu, Beijiang, Liu, Chunxiu, Liu, Dong, Liu, Zhenan, Loehner, Herbert, Lucherini, Vincenzo, Lühning, Jost, Luschevskaya, Elena, Lynen, Uli, Maas, Frank, Maldaner, Stephan, Malige, Akshay, Malyshev, Oleg, Manaenkov, Sergey, Manasatitpong, Keerati, Mannweiler, Christian, Marciniewski, Pawel, Marcisovsky, Michal, Marton, Johann, Maslova, Eseniya, Matusiak, Michal, Matveev, Vladimir A., Mazza, Giovanni, Melnychuk, Dmytro, Mengucci, Paolo, Merkel, Harald, Messchendorp, Johan, Micha lek, Mateusz, Miehling, Daniel, Miklukho, Oleg, Minaev, Nikolay, Missevitch, Oleg, Mochalov, Vasiliy V., Moiseev, Vyacheslav, Molenda, Aleksandra, Montalto, Luigi, Moron, Jakub, Morozov, Dmitry, Motzko, Christof, Müller, Ulrich, Müllers, Johannes, Nasawad, Thanachot, Natali, Pier Paolo, Nerling, Frank, Nogach, Larisa, Noll, Oliver, Novikov, Konstantin, Novy, Josef, Nowakowski, Krzysztof, Olgun, Asiye Tugba, Orfanitski, Sergey, Orsich, Pavel, Orth, Herbert, Panjushkin, Vsevolod, Pankonin, Sven, Panyuschkina, Alena, Paone, Nicola, Papenbrock, Michael, Pelizäus, Marc, Peng, Hai Ping, Perez-Andrade, Gabriela, Peter, Marvin, Peters, Klaus, Petersen, Jannik, Piskun, Alexey A., Pivovarov, Sergey, Pochodzalla, Josef, Pongampai, Surachai, Poznanski, Piotr, Prasuhn, Dieter, Prochazka, Ivan, Przygoda, Witold, Pyata, Evgeniy, Pysz, Krzysztof, lazek, Joanna P., Qi, Hang, Quin, Jiajia, Rai, Ajay Kumar, Rathod, Narendra, Reeh, Andreas, Regina, Jenny, Reher, Jan, Reicherz, Gerhard, Rieger, Jana, Rigato, Valentino, Rinaldi, Daniele, Ritman, James, Rocco, Elena, Piñeiro, David Rodríguez, Rosner, Christoph, Ryazantsev, Andrey, Ryzhikov, Sergey, Sachs, Matthias, Salisbury, Ben, Samartsev, Alexander, Scalise, Lorenzo, Schadmand, Susan, Schäfer, Wolfgang, Schepers, Georg, Schlimme, Soeren, Schmidt, Christian Joachim, Schmidt, Christoph, Schmidt, Mustafa, Schmitt, Lars, Schnier, Claudius, Schönning, Karin, Schubert, René, Schupp, Falk, Schwarz, Carsten, Schwiening, Joachim, Sefzick, Thomas, Seifen, Tobias, Seitz, Bjoern, Semenov, Pavel A., Seth, Kam, Sfienti, Concettina, Shein, Igor, Shen, Xiaoyan, Shimanski, Stepan, Simantathammakul, Tawanchat, Skachkova, Anna N., Slunecka, Miloslav, Smyrski, Jerzy, Snoeyink, Mark, Sobol, Bartosz, Spataro, Stefano, Stavinskiy, Alexey Valentinovich, Steinacher, Michael, Steinen, Marcell, Stepanov, Vladimir, Stockmanns, Tobias, Straube, Marcel, Strickert, Marc, Strokovsky, Evgeny A., Sun, Shengsen, Sun, Yan Kun, Suzuki, Ken, Swientek, Krzysztof, Szczurek, Antoni, Takatsch, Chris N., Tarasiuk, Jerzy, Täschner, Alexander, Tavukoglu, Zeynep, Tegner, Per-Erik, Terlecki, Przemyslaw, Thoma, Ulrike, Tikhonov, Yury, Tokmenin, Valery, Tomasek, Lukas, Tomasi-Gustafsson, Egle, Traxler, Michael, Triffterer, Tobias, Tröll, Nils, Uzhinsky, Vladimir, Varentsov, Victor, Vasiliev, Alexander N., Veretennikov, Denis, Verkheev, Alexander, Vestrick, Sophia, Virius, Miroslav, Vishnevsky, Evgeny, Vodopianov, Alexander, Volf, Michal, Voss, Bernd, Wang, Fei, Wasem, Thomas, Watts, Daniel, Weidner, Frederik, Welde, Leonard, Wendlandt, Katharina, Wenzel, Christopher, Wettig, Vincent, Wieczorek, Peter, Wiedner, Ulrich, Wintz, Peter, Wolf, Yannic, Wolff, Sahra, Wolke, Magnus, Wongprachanukul, Narupon, Wronka, Slawomir, Xiao, Ting, Xu, Huagen, Yakutin, Alexander, Yerlikaya, Seda, Yilmaz, Ali, Yu, Chunxu, Zakrzewski, Tomasz, Zaunick, Hans-Georg, Zhang, Xiao, Zhao, Guang, Zhao, Jingzhou, Zhdanov, Andrey, Zheng, Bo, Zhou, Xiao Rong, Zhu, Wenjing, Zhuravlev, Nikolai I., Zimmermann, Iris, Ziyu, Zhang, and Zwieglinski, Boguslaw

Subjects
High Energy Physics - Experiment (hep-ex), hep-ex, FOS: Physical sciences, Nuclear Physics - Experiment, Nuclear Experiment (nucl-ex), nucl-ex, Nuclear Experiment, Particle Physics - Experiment, High Energy Physics - Experiment
Abstract

We present a detailed simulation study of the signatures from the sequential decays of the triple-strange pbar p -> {\Omega}+{\Omega}- -> K+{\Lambda}barK- {\Lambda} -> K+pbar{\pi}+K-p{\pi}- process in the PANDA central tracking system with focus on hit patterns and precise time measurement. We present a systematic approach for studying physics channels at the detector level and develop input criteria for tracking algorithms and trigger lines. Finally, we study the beam momentum dependence on the reconstruction efficiency for the PANDA detector.

Published
2023
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38. New Aspects of the Synthesis of closo-Dodecaborate Nitrilium Derivatives [B12H11NCR]− (R = n-C3H7, i-C3H7, 4-C6H4CH3, 1-C10H7): Experimental and Theoretical Studies

Author

Nelyubin, Alexey V., primary, Klyukin, Ilya N., additional, Novikov, Alexander S., additional, Zhdanov, Andrey P., additional, Selivanov, Nikita A., additional, Bykov, Alexander Yu., additional, Kubasov, Alexey S., additional, Zhizhin, Konstantin Yu., additional, and Kuznetsov, Nikolay T., additional

Published
2022
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42. Design, Fabrication and Characterization of Biodegradable Composites Containing Closo-Borates as Potential Materials for Boron Neutron Capture Therapy

Author

Stepanova, Mariia, primary, Dobrodumov, Anatoliy, additional, Averianov, Ilia, additional, Gofman, Iosif, additional, Nashchekina, Juliya, additional, Guryanov, Ivan, additional, Klyukin, Ilya, additional, Zhdanov, Andrey, additional, Korzhikova-Vlakh, Evgenia, additional, and Zhizhin, Konstantin, additional

Published
2022
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43. [B10H10]2– Nanoclusters Covalently Immobilized to Hybrid SiO2 Aerogels for Slow Neutron Shielding Applications

Author

Yorov, Khursand E., primary, Zhdanov, Andrey P., additional, Kamilov, Rustam Kh., additional, Baranchikov, Alexander E., additional, Kopitsa, Gennady P., additional, Pokrovskiy, Oleg I., additional, Popov, Anton L., additional, Ivanova, Olga S., additional, Almásy, László, additional, Kolyagin, Yury G., additional, Zhizhin, Konstantin Yu., additional, and Ivanov, Vladimir K., additional

Published
2022
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45. Protonation of Borylated Carboxonium Derivative [2,6-B10H8O2CCH3]−: Theoretical and Experimental Investigation

Author

Klyukin, Ilya N., primary, Kolbunova, Anastasia V., additional, Novikov, Alexander S., additional, Nelyubin, Aleksey V., additional, Selivanov, Nikita A., additional, Bykov, Alexander Yu., additional, Klyukina, Alexandra A., additional, Zhdanov, Andrey P., additional, Zhizhin, Konstantin Yu., additional, and Kuznetsov, Nikolay T., additional

Published
2022
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47. Synthesis of Disubstituted Carboxonium Derivatives of Closo -Decaborate Anion [2,6-B 10 H 8 O 2 CC 6 H 5 ] − : Theoretical and Experimental Study.

Author

Klyukin, Ilya N., Kolbunova, Anastasia V., Novikov, Alexander S., Nelyubin, Alexey V., Zhdanov, Andrey P., Kubasov, Alexey S., Selivanov, Nikita A., Bykov, Alexander Yu., Zhizhin, Konstantin Yu., and Kuznetsov, Nikolay T.

Subjects
BENZOIC acid, ANIONS, DENSITY functional theory, HYDROGEN atom
Abstract

A comprehensive study focused on the preparation of disubstituted carboxonium derivatives of closo-decaborate anion [2,6-B10H8O2CC6H5]− was carried out. The proposed synthesis of the target product was based on the interaction between the anion [B10H11]− and benzoic acid C6H5COOH. It was shown that the formation of this product proceeds stepwise through the formation of a mono-substituted product [B10H9OC(OH)C6H5]−. In addition, an alternative one-step approach for obtaining the target derivative is postulated. The structure of tetrabutylammonium salts of carboxonium derivative ((C4H9)4N)[2,6-B10H8O2CC6H5] was established with the help of X-ray structure analysis. The reaction pathway for the formation of [2,6-B10H8O2CC6H5]− was investigated with the help of density functional theory (DFT) calculations. This process has an electrophile induced nucleophilic substitution (EINS) mechanism, and intermediate anionic species play a key role. Such intermediates have a structure in which one boron atom coordinates two hydrogen atoms. The regioselectivity for the process of formation for the 2,6-isomer was also proved by theoretical calculations. Generally, in the experimental part, the simple and available approach for producing disubstituted carboxonium derivative was introduced, and the mechanism of this process was investigated with the help of theoretical calculations. The proposed approach can be applicable for the preparation of a wide range of disubstituted derivatives of closo-borate anions. [ABSTRACT FROM AUTHOR]

Published
2023
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