Article
Chemistry, Multidisciplinary
Simon A. Svatek, Valentina Sacchetti, Laura Rodriguez-Perez, Beatriz M. Illescas, Laura Rincon-Garcia, Gabino Rubio-Bollinger, M. Teresa Gonzalez, Steven Bailey, Colin J. Lambert, Nazario Martin, Nicolas Agrait
Summary: The thermoelectric properties of molecular junctions consisting of [60]fullerene derivatives covalently bound to a graphene electrode were studied using a conducting-probe atomic force microscope (c-AFM). The [60]fullerene derivatives were linked to the graphene electrode through different phenyl ring configurations. The results showed that the magnitude of the Seebeck coefficient was up to nine times larger than that of Au-C60-Pt molecular junctions, and the thermopower sign depended on the binding geometry and Fermi energy.
Article
Chemistry, Multidisciplinary
Jinliang Ma, Tong-Xin Liu, Pengling Zhang, Chuanjie Zhang, Guisheng Zhang
Summary: A new, general, and practical method for the spirocyclization of [60]fullerene has been presented through a palladium-catalyzed domino Heck/C-H activation reaction. A wide range of novel [60]fullerene-fused spirocyclic derivatives can be easily synthesized with broad substrate scope and excellent functional-group tolerance. A plausible mechanism involving an alkyl Pd(ii) species as a key intermediate has been proposed.
CHEMICAL COMMUNICATIONS
(2021)
Article
Engineering, Electrical & Electronic
Ilyas El Jaafari, Ayoub Ellahyani, Said Charfi
Summary: The proposed parametric rectified nonlinear function unit (PRenu) is similar to Relu but differentiates by providing a non-linear transformation for positive values and improves CNN convergence speed and accuracy.
SIGNAL IMAGE AND VIDEO PROCESSING
(2021)
Article
Mathematics, Applied
Zhen Lei, Lei Shi, Chenyu Zeng
Summary: The study compares the efficiency of using deep neural networks to learn solution maps with traditional numerical methods, showing that deep ReQU neural networks can better approximate the solution maps of parametric PDEs by leveraging the low-dimensionality of solution manifolds and the superior performance of deep ReQU neural networks.
JOURNAL OF SCIENTIFIC COMPUTING
(2022)
Article
Chemistry, Inorganic & Nuclear
Yoshifumi Hashikawa, Nana Fujikawa, Shu Okamoto, Yasujiro Murata
Summary: The chemical stability of phosphorus ylides is significantly lowered when a carbonyl group in cage-opened C60 derivatives is replaced with a sulphide moiety, resulting in in situ hydrolysis and the formation of an alpha-methylene carbonyl compound. This change also causes a hypsochromic shift in the near-infrared absorption band.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Organic
Nikitas G. Malliaros, Ina D. Kellner, Thomas Drewello, Michael Orfanopoulos
Summary: A new one-step method for functionalizing C-60 with lactones has been developed, leading to the synthesis of a previously unknown class of materials, namely 1-lactonyl-2-hydro[60]fullerenes. The mechanism of this reaction has been proposed based on the structure of reaction products and deuterium-incorporated experiments.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Applied
Kyangzi Calderon-Cerquera, Alejandra Parra, Duvalier Madrid-Usuga, Andrea Cabrera-Espinoza, Carlos A. Melo-Luna, John H. Reina, Braulio Insuasty, Alejandro Ortiz
Summary: The novel compounds BDP(Pyr)2 and BDP(Iso)2 show strong interaction in the excited state, generating charged species between BODIPY and the two C-60 units. The electronic interaction is stronger in BDP(Iso)2 than in BDP(Pyr)2, likely due to isoxazoline ring conjugation. Fluorescence lifetime measurements confirm that BDP(Iso)2 performs better even at different solvent polarities.
Article
Chemistry, Multidisciplinary
Shumpei Sadai, Yoshifumi Hashikawa, Yasujiro Murata
Summary: Two open-[60]fullerene-aniline conjugates were synthesized by incorporating diamine into [60]fullerene, resulting in the formation of thiazolidine-2-thione ring in the presence of CS2. The absorption edge was significantly shifted to 1200 nm by increasing the number of N,N-dimethylaniline moieties, indicating strong acceptor-donor interactions.
Article
Chemistry, Organic
Zhan Liu, Zheng-Chun Yin, Wen-Qiang Lu, Chuang Niu, Muqing Chen, Shangfeng Yang, Guan-Wu Wang
Summary: A novel and efficient Cu(I)-catalyzed radical heteroannulation reaction of [60]fullerene with alpha-bromo acetamides has been developed for the direct synthesis of diverse C-60-fused lactams. The C-60-fused lactams can further undergo electrochemical functionalization to prepare various adducts of C-60, and a representative fullerene product has been utilized as an overcoating layer in n-type perovskite solar cells.
Article
Chemistry, Organic
Di Chao, Tong-Xin Liu, Pengling Zhang, Shilu Xia, Guisheng Zhang
Summary: An unexpected copper-mediated radical-induced ring-opening relay cascade carboannulation reaction of [60]fullerene with cyclobutanone oxime esters is presented for the preparation of various Cl-/Br-incorporated [60]fullerene-fused cyclopentanes. The unique relay cascade transformation uses inexpensive copper salts as promoters and halogen sources and features simple redox-neutral conditions and a broad substrate scope, providing a practical access to a class of novel five-membered carbocycle-fused fullerenes.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Jinliang Ma, Tong-Xin Liu, Pengling Zhang, Xuna Zhao, Guisheng Zhang
Summary: A metal-free-catalyzed multicomponent annulation reaction using I2 as a catalyst has been developed for the construction of novel [60]fullerene-fused 1,2-tetrahydrocarbazoles. Mechanistic studies indicate that the reaction proceeds through I2-promoted generation of a 3-vinylindole structure followed by cycloaddition to [60]fullerene.
Article
Chemistry, Organic
Yi-Tan Su, Zheng-Chun Yin, Guan-Wu Wang
Summary: In this study, a palladium-catalyzed three-component alkoxyarylation reaction was conducted to synthesize a series of 1,4-(alkoxy)(aryl)[60]fullerene derivatives. Plausible reaction pathways for the formation of 1,4-(alkoxy)(aryl)[60]fullerenes were proposed. The electrochemical properties of the synthesized adducts were also investigated.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Organic
Chuang Niu, Zhiwei Xu, Xinmin Huang, Wei-Feng Wang, Zheng-Chun Yin, Guan-Wu Wang
Summary: The efficient electrosynthesis of decorated basket molecules, specifically [60]fullerene-fused 12-membered macrolactones, has been achieved for the first time. This was done through the electrochemical reduction of [60]fullerene-fused 6-membered lactones followed by ring expansion with 1,2-bis(1-bromoalkyl)benzenes. The isomeric distributions of the obtained macrolactones were elucidated through theoretical calculations, and the product structures were established through single-crystal X-ray analyses.
Article
Computer Science, Artificial Intelligence
Donghun Yang, Kien Mai Ngoc, Iksoo Shin, Myunggwon Hwang
Summary: Activation functions play a crucial role in deep learning, and the rectified linear unit (ReLU) has become the most widely used activation function due to its ability to address the vanishing gradient issue. However, ReLU suffers from the dying ReLU problem and bias shift effect, limiting its ability to utilize negative values effectively. To tackle this problem, numerous variants of ReLU have been proposed. In this study, Dynamic Parametric ReLU (DPReLU) is introduced, which allows for dynamic control of the overall shape of ReLU through four learnable parameters. The parameters of DPReLU are determined through training, making it more suitable and flexible for each model and dataset. Additionally, an appropriate and robust weight initialization method for DPReLU is proposed. Experimental results on various image datasets demonstrate that DPReLU and the weight initialization method lead to faster convergence and better accuracy compared to the original ReLU and previous variants.
INTERNATIONAL JOURNAL OF COMPUTATIONAL INTELLIGENCE SYSTEMS
(2023)
Article
Chemistry, Multidisciplinary
Zhan Liu, Zheng-Chun Yin, Wen-Qiang Lu, Dian-Bing Zhou, Guan-Wu Wang
Summary: In this study, an unexpected Diels-Alder reaction of [60]fullerene (C-60) with ferrocenes bearing electron-withdrawing groups as cyclopentadiene surrogates was developed to selectively afford single isomers of [2 + 4] cycloadducts of C-60. Mechanistic studies showed the in situ generation of cyclopentadienes from electron-deficient ferrocenes in the presence of an oxidant and an acid, followed by [2 + 4] cycloadditions with dienophiles. A Michael addition reaction using a Grignard reagent was utilized to transform the Diels-Alder adducts of C-60 into more stable fullerene derivatives.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Rimma G. Savchenko, Ekaterina S. Mescheryakova, Kamil Sh Bikmukhametov, Arthur R. Tulyabaev, Lyudmila Parfenova, Leonard M. Khalilov
Summary: The study focused on the synthesis and analysis of hydroxyl derivatives of pregnane steroids, revealing complex network of interactions in their crystals. Different types of hydrogen bonding and intermolecular contacts contribute to the formation of 2D and 1D network structures in the crystals. Increasing number of hydroxyl groups in abeo-steroid decreases the contribution of H···O contacts to the Hirshfeld surface.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Ekaterina S. Mescheryakova, Kamil Sh Bikmukhametov, Alfiya R. Bayguzina, Alsu R. Lutfullina, Arthur R. Tulyabaev, Leonard M. Khalilov
Summary: The molecular structure and crystal packing of new aryl and alkyl N-(adamantan-1-yl)amides derivatives A1-A7 were analyzed in this study. Different types and quantities of hydrogen bonds and H...H contacts were found in the crystals of these compounds. The contribution of O...H contacts to the Hirshfeld surface is higher for alkyl adamantylamides than for aryl derivatives, while the packing index is lower for the alkyl derivatives.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Nail Akhmadiev, Ekaterina Mescheryakova, Veronica Khayrullina, Leonard Khalilov, Vnira Akhmetova
Summary: In this study, a DOS approach was developed for the synthesis of hydroxysulfanylazole derivatives. By using diversification with various N,N- and N,O-binucleophilic reagents, hydroxysulfanyl diketones obtained through a piperidine-catalyzed thiomethylation reaction were successfully transformed into the desired compounds. X-ray diffraction analysis and molecular docking studies were used to determine the structures, crystal packing, and the potential activity of the compounds.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2022)
Article
Chemistry, Organic
T. A. Yangirov, N. G. Gileva, A. A. Fatykhov, E. S. Meshcheryakova, L. M. Khalilov, V. A. Kraikin
Summary: A new method for synthesizing o-ketobenzoic pseudo-acid chlorides has been developed through dehalogenation and chlorination reactions. This approach solves the challenge of synthesizing bis-pseudo-acid chlorides containing a biphenyl fragment, which was not possible using traditional methods due to deactivation of the second para-position in the aromatic fragment. Additionally, it overcomes the poor solubility issue of polyphenylene diacids.
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Artur A. Khuzin, Dim I. Galimov, Artur R. Tulyabaev, Liliya L. Khuzina
Summary: New salts of photochromic indoline spiropyrans capable of reversibly responding to UV radiation were synthesized, with their light sensitivity and photostability significantly influenced by the length of the spacer between the indole and ammonium nitrogen atoms.
Article
Biochemistry & Molecular Biology
Lyudmila V. Parfenova, Pavel V. Kovyazin, Almira Kh. Bikmeeva, Eldar R. Palatov, Pavel V. Ivchenko, Ilya E. Nifant'ev, Leonard M. Khalilov
Summary: Through the study of structurally diverse zirconocenes and co-catalysts activating the system, the mechanism of alkene dimerization reaction was revealed, providing a solution for the efficient synthesis of alkene transformation products (such as dimers, oligomers, and polymers).
Article
Chemistry, Organic
M. R. Agliullin, S. V. Cherepanova, R. Z. Kuvatova, A. V. Faizullin, L. M. Khalilov, B. I. Kutepov
Summary: AlPO-11 molecular sieves with high phase purity, various crystal morphologies and dispersities, and distinctive secondary pore structures can be synthesized by crystallizing aluminophosphate gels prepared using boehmites of different crystal sizes and pore structure characteristics as the aluminum source and aging them at different temperatures.
PETROLEUM CHEMISTRY
(2023)
Article
Chemistry, Physical
Veta Aubakirova, Dmitry Gunderov, Ruzil Farrakhov, Vasily Astanin, Andrey Stotskiy, Arseny Sharipov, Alexey Demin, Leonard Khalilov, Evgeny Parfenov
Summary: This paper investigates the effect of current density distribution on plasma electrolytic oxidation (PEO) process and its resultant coatings on a Zr-1Nb alloy. The distance between the plates in the electrolyzer is evaluated to assess the throwing power of the PEO process. The current density on the facing surfaces of the plates decreases with a smaller distance, impacting the surface morphology and corrosion resistance of the PEO coatings.
Article
Polymer Science
Marat R. Agliullin, Svetlana V. Cherepanova, Zulfiya R. Fayzullina, Dmitry V. Serebrennikov, Leonard M. Khalilov, Tatyana R. Prosochkina, Boris I. Kutepov
Summary: This article reports the formation of silicoaluminophosphate gels under changing gel aging conditions and the influence of boehmite, an aluminum source, with different properties. The characterization of the initial gels and crystallization products was conducted using various techniques such as XRF, X-ray diffraction, MAS NMR Al-27 and P-31, SEM, N-2 physical adsorption, and IR spectroscopy. The results showed that the chemical and phase composition of aging gels and crystallization products were influenced by the size of boehmite crystals and its porous structure. Furthermore, methods for controlling the morphology and secondary porous structure of SAPO-11 catalyst were proposed based on the use of boehmite with different properties and altering the aging conditions of initial gels. SAPO-based catalysts with a hierarchical porous structure exhibited excellent catalytic performance in the dimerization of alpha-methylstyrene, with high conversion and selectivity for linear isomers.
Article
Chemistry, Organic
L. I. Tulyabaeva, R. R. Salakhutdinov, T. V. Tyumkina, A. R. Tulyabaev, U. M. Dzhemilev
Summary: The cycloboration of methylidenecycloalkanes with PhBCl2 in the presence of Cp2TiCl2 as catalyst is reported for the first time, yielding previously unknown spiro-boracarbocycles in 70-80% yields. The structures and properties of the obtained spiro-boriranes were studied using B-11, H-1, and C-13 NMR and DOSY experiments. It was found that 1-phenyl-substituted boraspiranes were stable in solution at room temperature for 24 hours.
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Organic
L. I. Tulyabaeva, R. R. Salakhutdinov, A. R. Tulyabaev, T. V. Tyumkina, M. F. Abdullin
Summary: The reaction of methylidenecycloalkanes with BF3·THF in the presence of Cp2TiCl2 as a catalyst has been carried out for the first time, resulting in the formation of 1-fluoroboriranes spiro-fused to cycloalkanes and 1-methylcycloalk-1-enes through isomerization of the initial olefin. The structure of the product was confirmed by one-dimensional and two-dimensional NMR, mass spectra, and quantum chemical calculation.
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Organic
Zarema R. Sadretdinova, Arslan R. Akhmetov, Artur R. Tulyabaev, Yulia H. Budnikova, Yulia B. Dudkina, Airat R. Tuktarov, Usein M. Dzhemilev
Summary: Fullerenyltriazoles were synthesized by reacting azidofullerene with terminal acetylenes, where the heterocyclic fragment is directly attached to the fullerene core. The electrochemical studies showed that the reduction potentials of these synthesized triazole-containing fullerenes are shifted compared to unmodified C-60, making them promising acceptor components for organic solar cells according to theoretical calculations.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2021)
Article
Chemistry, Organic
Sh Yu Khazhiev, M. A. Khusainov, R. A. Khalikov, V. A. Kataev, T. Tyumkina, E. S. Meshcheryakova, L. M. Khalilov, V. V. Kuznetsov
Summary: The structure of 5,5-bis(bromomethyl)-2-[4-(dimethylamino)phenyl]-1,3-dioxane was investigated through NMR spectroscopy and X-ray analysis, revealing a chair conformation with an equatorial orientation of the aromatic substituent. Density functional theory calculations were used to determine conformational transformations and solvation shell composition. Results indicated a small number of solvent molecules in the nearest solvation shell of the studied compound.
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Airat R. Tuktarov, Nuri M. Chobanov, Ilfir R. Ramazanov, Arthur R. Tulyabaev, Arslan R. Akhmetov, Dim I. Galimov, Usein M. Dzhemilev
Summary: The study introduces a novel approach to incorporate strained 2,3-dimethylenebicyclo[2,2,0]hexane structures into the C-60 fullerene molecule. The calculated LUMO energies suggest that these derivatives show promise as electron-acceptor materials for bulk heterojunction organic solar cells.
NEW JOURNAL OF CHEMISTRY
(2021)
