Article
Materials Science, Multidisciplinary
Kirill N. Boldyrev, Vadim S. Sedov, Danny E. P. Vanpoucke, Victor G. Ralchenko, Boris N. Mavrin
Summary: The vibrational behavior of the germanium-vacancy (GeV) in diamond has been studied using photoluminescence spectrum and first-principles modeling. Two localized modes associated with the GeV center and neighboring carbon atoms have been identified, corresponding to the observed features in the photoluminescence spectrum.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Chemistry, Physical
Peng Gao, Zonghang Liu, Fuchun Zhang
Summary: This study systematically solved the electronic structure of Li-doped g-C2N monolayer and evaluated its performance in hydrogen storage using DFT computational studies. The results showed that Li-doped g-C2N has high hydrogen storage capacity and its performance can be further enhanced through modifications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Manussada Ratanasak, Jun-ya Hasegawa, Vudhichai Parasuk
Summary: The study investigated the homopolymerization of various olefins using a specific ansa-zirconocene catalyst through Density Functional Theory calculations, revealing regio- and stereoselective properties. The selectivities were found to depend on the orientation of the growing chain and incoming olefin monomers, with differences among linear olefins and styrene. The study also examined the catalyst's structure effect on ethylene polymerization and proposed models for designing more potent catalysts.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Peng Gao, Xihao Chen, Jiwen Li, Yue Wang, Ya Liao, Shichang Liao, Guangyu Zhu, Yuebin Tan, Fuqiang Zhai
Summary: Density functional theory calculations were used to investigate the electronic structure and hydrogen storage performance of aluminum-doped g-CN material. The results showed that the doped aluminum atoms form chemical bonds and transfer partial charge with pyridinic nitrogen atoms, enabling polarization of H2 molecules and their adsorption. Each supercell can accommodate up to 24 H2 molecules, with a hydrogen storage capacity of 6.15 wt%. The study demonstrates the potential of aluminum-doped g-CN material for efficient hydrogen storage.
Article
Chemistry, Physical
Mahtab Tabrizi, Samahe Sadjadi, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater
Summary: A novel catalyst was designed and fabricated for efficient hydrofinishing of polyalfaolefin based lubricants, showing excellent activity under mild reaction conditions and recyclability. The catalyst contained tiny Pd nanoparticles homogeneously dispersed on functionalized halloysite, with insignificant Pd leaching and loss of activity over multiple cycles.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Review
Chemistry, Multidisciplinary
Zirui Yan, Yaofang Zhang, Weimin Kang, Nanping Deng, Yingwen Pan, Wei Sun, Jian Ni, Xiaoying Kang
Summary: Gas sensors are vital in industry and daily life, and different types of sensors are developed for various situations. Titanium dioxide, with its outstanding properties and wide applications in fields such as dyes and photocatalysis, plays a significant role. Researchers are using modern computers to simulate and study sensors, opening up new possibilities for research. The combination of simulation and calculation helps to understand reaction mechanisms, improve gas sensor material design, and respond to different gas environments. This paper reviews the experimental and computational aspects of TiO2 and describes future research directions.
Article
Chemistry, Multidisciplinary
Quazi Shafayat Hossain, Shahran Ahmed, Sadiq Shahriyar Nishat, Md. Zarif Hossain, M. N. I. Khan, Tarique Hasan, Muhammad Shahriar Bashar, Mahmuda Hakim, Ishtiaque M. Syed, Khandker Saadat Hossain, Imtiaz Ahmed
Summary: In this study, a comprehensive density functional theory (DFT) based ab initio study of copper bismuth oxide (CuBi2O4) was conducted in combination with experimental observations. The results showed that the as-synthesized samples had high phase purity and similar particle sizes. The DFT derived phonon density of states and elastic tensor simulations confirmed the structural and dynamic stability of the material. The band gap underestimation was eliminated by tuning the U and the Hartree-Fock exact-exchange mixing parameter in hybrid functionals. The as-synthesized CuBi2O4 demonstrated high photocatalytic efficiency in degrading methylene blue dye.
Article
Chemistry, Organic
Henri Brunner, Masahiro Ikeshita, Takashi Tsuno
Summary: The study revealed that the rotation about the C-alpha-C' bond and the pyramidalization of the sp(2)-hybridized carbon atom are part of a common molecular motion, extending the analysis to various types of compounds. Scatter plots of psi/theta for individual structures showed wavelike patterns during a 360-degree rotation of Cβ about the C-alpha-C' bond, and the pyramidalization of the sp(2)-hybridized group can disrupt the planarity of phenyl rings. Density functional theory calculations confirmed the findings from the CSD search.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
K. L. Salcedo Rodriguez, J. J. Melo Quintero, C. E. Rodriguez Torres, L. Errico
Summary: In this study, the structural, electronic, magnetic, and hyperfine properties of two Fe-Al spinel oxides, FeAl2O4 and Fe2AlO4, were investigated using Density Functional Theory calculations. The calculations revealed the preference of Al ions for octahedral cationic sites and predicted both oxides to possess semiconductor nature. The lowest energy structure of FeAl2O4 was determined to be an antiferromagnetic normal spinel, while Fe2AlO4 exhibited a net magnetic moment. The results were validated through comparison with experimental Mossbauer data.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Multidisciplinary
Ruihan Wang, Yidong Wang, Ruiqi Ding, Parker B. Staub, Christopher Z. Zhao, Peng Liu, Yi-Ming Wang
Summary: A newly-developed cationic cyclopentadienyliron dicarbonyl complex enables the conversion of propylene to its allylic C-C bond coupling products under catalytic conditions. This approach is also applicable to the allylic functionalization of simple alpha-olefins with distinctive branched selectivity. Experimental and computational studies reveal the allylic deprotonation of the metal-coordinated alkene as the turnover-limiting step and provide insights into the multifaceted roles of the newly designed ligand in promoting allylic C-H functionalization with enhanced reactivity and stereoselectivity.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Eleonora Pavoni, Elaheh Mohebbi, Davide Mencarelli, Pierluigi Stipa, Emiliano Laudadio, Luca Pierantoni
Summary: This study focuses on investigating and comparing different polymorphs and doping percentages of HfO2 systems. Density functional theory methods are used to optimize the geometry and study the optical properties of the systems. The effects of doping Y elements are analyzed and compared with experimental data. The results show that Y doping affects the formation energy and optical properties of HfO2 polymorphs. With a doping percentage not exceeding 12%, a stabilization of the cubic phase fraction and an increase of the dielectric constant are observed.
Article
Materials Science, Multidisciplinary
A. Csore, N. T. Son, A. Gali
Summary: The study identifies the potentially quantum technology applicable V-Si(-) defect and related centers in silicon carbide, yet the exact sources of some signals remain unclear, prompting the proposal of V-1-related pair defect models. By density functional theory calculations, the electronic structures and magneto-optical properties of these centers are determined, and their optical signals are predicted for future experimental identification.
Article
Chemistry, Physical
Nadiyah Alshammari, James A. Platts
Summary: Ionic effects play a significant role in the energy balance of peptide conformations, primarily through the formation of multiple cation-oxygen contacts in the alpha-sheet form. This effect is highly dependent on the sequence of peptides and the type of ions present, with some peptides favoring alpha-sheet while others favor 13-strand under the same conditions.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Computer Science, Interdisciplinary Applications
Anup Kumar Mandia, Bhaskaran Muralidharan, Jung-Hae Choi, Seung-Cheol Lee, Satadeep Bhattacharjee
Summary: The module calculates the mobility and conductivity of semiconducting materials using Rode's algorithm with good agreement to experimental results, and shows favorable improvement compared to the RTA method.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Multidisciplinary Sciences
Hassan A. Tahini, Xin Tan, Sean C. Smith
Summary: The study focuses on tuning the activity of usually inert MXenes via anchored metal atoms to facilitate hydrogen evolution under alkaline conditions. Fe anchored on V2CO2, Mn on Ti2CO2 and V2CO2, and Ir on Nb2CO2 are the most promising candidates for low and facile H2O dissociation.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Chemistry, Multidisciplinary
Ilgiz I. Islamov, Adelya Yusupova, Vladimir A. D'yakonov, Usein M. Dzhemilev
Summary: Efficient synthesis of ionic liquids was achieved by utilizing stereoisomerically pure natural and synthetic higher (5Z,9Z)-alkadienoic acids and choline hydroxide. The crucial unsaturated carboxylic acids were prepared through the stereoselective cross-cyclomagnesiation reaction of aliphatic and oxygen-containing 1,2-dienes with EtMgBr in the presence of Mg metal and Cp2TiCl2 catalyst.
MENDELEEV COMMUNICATIONS
(2023)
Article
Oncology
Lilya U. Dzhemileva, Regina A. Tuktarova, Usein M. Dzhemilev, Vladimir A. D'yakonov
Summary: The search for new, effective and low-toxicity anticancer drugs is of utmost importance in modern medicinal chemistry. Pentacyclic triterpenoids are a class of biologically active compounds with diverse biological and pharmacological activities, particularly in terms of their antitumor and antiviral properties. However, their low potential for biological action, low water solubility, and unfavorable absorption and metabolism parameters pose significant challenges in their clinical use. In this study, we synthesized a series of ionic compounds based on betulinic, ursolic, and oleanolic acids to enhance the solubility and permeability of these compounds through biological membranes.
Article
Chemistry, Organic
Nataliya N. Makhmudiyarova, Irina R. Ishmukhametova, Lilya U. Dzhemileva, Usein M. Dzhemilev
Summary: An efficient method for synthesizing a compound called 3-(1H-indol-3-yl)-2-(7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecan-10-yl)propanoic acid was developed using 7,8,10,12,13-pentaoxaspiro[5.7]tridecane and tryptophan under a Sm(NO3)(3)6H(2)O catalyst. The compound showed high cytotoxic activity against tumor cells Jurkat, K562, U937, and HL60, and also induced apoptosis and affected the cell cycle.
Article
Chemistry, Physical
Aidar R. Yarullin, Sergey L. Khursan
Summary: Using density functional theory, a detailed study of the reaction mechanism between nitroso oxide ArNOO and unsaturated compounds was carried out. Depending on the structure of the alkene, the reaction can proceed via synchronous (3 + 2)-cycloaddition or one-center nucleophilic attack. The polarization of the C C bond was found to be an important factor regulating the reactivity in this reaction.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
U. M. Dzhemilev, L. U. Dzhemileva, V. A. D'yakonov
Summary: This paper reviews the key results achieved using metal complex catalysts in both fundamental and applied research for the production of important cyclic and linear isoprenoids, including vitamins, insect pheromones, and flavorants. The focus is given to the authors' own works on the synthesis of isoprenoid compounds through previously discovered reactions of homo- and cross-cyclomagnesiation of 1,2-dienes.
RUSSIAN CHEMICAL BULLETIN
(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
Nataliya N. Makhmudiyarova, Irina R. Ishmukhametova, Tatyana V. Tyumkina, Ekaterina S. Mescheryakova, Lilya Dzhemileva, Vladimir D'yakonov, Alexander O. Terent'ev, Usein M. Dzhemilev
Summary: An original synthetic strategy was developed for bridged tetraoxazaspirobicycloalkanes. This synthesis involved a three-component condensation-cyclization reaction using primary arylamines, 1,1-peroxybis(1-hydroperoxycycloalkanes), and pentane-1,5-dial catalyzed by Sm(NO3)3•6H2O. The structures and conformations of the products were determined using X-ray diffraction analysis and H-1 and (CNMR)-C-13 spectroscopy. The synthesized bicyclicaza-peroxides exhibited high cytotoxic activity and potential for ferroptosis induction.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Mikhail Yur'evich Ovchinnikov, Elena Vladimirovna Kuzmina, Elena Vladimirovna Karaseva, Sergey Leonidovich Khursan, Vladimir Sergeevich Kolosnitsyn
Summary: The structure and properties of elemental sulfur in sulfolane solution were studied using density functional theory methods. The study found that sulfur exists in a cyclic molecular form in sulfolane and can form stable clusters in concentrated solutions. The absorption spectrum of sulfur in sulfolane showed a decrease in the extinction coefficient with an increase in the extent of cluster association.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Nataliya N. Makhmudiyarova, Irina R. Ishmukhametova, Lilya U. Dzhemileva, Vladimir A. D'yakonov, Alexander O. Terent'ev, Usein M. Dzhemilev
Summary: An efficient method has been developed to synthesize N-aryl-1,2,4-dioxazolidines, N-aryl-tetraoxaspiroalkanes, and N-aryl-hexaoxadispiroalkanes with high cytotoxic activity against tumor cells by cycloaminomethylation of OH acids with 1,3,5-triaryl-1,3,5-triazinanes in the presence of lanthanide catalysts.
Article
Biochemistry & Molecular Biology
Lilya U. Dzhemileva, Regina A. Tuktarova, Usein M. Dzhemilev, Vladimir A. D'yakonov
Summary: The paper describes the complete stereoselective synthesis of four natural acetogenins, chatenaytrienins-1, -2, -3, and -4, and their biological activity. The authors developed novel organometallic reactions for the synthesis using Ti-catalyzed cross-cyclomagnesiation. The synthesized chatenaytrienins were found to affect mitochondria and induce apoptosis.
Article
Biochemistry & Molecular Biology
Vnira R. Akhmetova, El'mira M. Galimova, Ekaterina S. Mescheryakova, Lilya U. Dzhemileva, Usein M. Dzhemilev, Vladimir A. D'yakonov
Summary: In this study, the 1-(dimethylamino)methyl-6-quinolinol scaffold of topotecan, an anticancer drug, was modified to form copper-containing compounds for investigation of their cytotoxic properties. Mononuclear and binuclear Cu(II) complexes with 1-(N,N-dimethylamino)methyl-6-quinolinol and Cu(II) complexes with 1-(dimethylamino)methyl-2-naphtol ligand were synthesized and their structures confirmed. The compounds were tested for in vitro cytotoxic activity against various cancer cells, and the induction of apoptosis and effect on cell cycle were investigated. Mononuclear Cu(II) complex with 1-(N,N-dimethylamino)methyl-6-quinolinol ligand showed higher sensitivity, and all synthesized Cu(II) complexes exhibited higher antitumor activity compared to topotecan, camptothecin, and cisplatin.
Article
Chemistry, Physical
Lyudmila V. Parfenova, Pavel V. Kovyazin, Almira Kh. Bikmeeva, Eldar R. Palatov, Pavel V. Ivchenko, Ilya E. Nifant'ev
Summary: By using NMR spectroscopy, it was found that different bimetallic hydride intermediates were formed in the reactions of vanadium and zirconium complexes with HAlBui2 and MMAO-12 activator. The zirconium complexes tended to form [L2ZrH3] structures, and the vanadium and zirconium complexes formed complexes with MMAO-12. These complexes served as precursors for the catalytically active sites for alkene dimerization and oligomerization reactions.
REACTION KINETICS MECHANISMS AND CATALYSIS
(2023)
