Article
Biochemistry & Molecular Biology
Svetlana A. Kondrashova, Shamil K. Latypov
Summary: The study examines the scopes and limitations of theoretical methods for estimating various NMR metrics of NHCs using computational approximations on a range of model NHCs and their derivatives. It concludes that the most reliable methods are the 31P/13C NMR shifts of NHC-phosphinidene adducts and 13C CSs of carbenes, while the method based on the analysis of 77Se CS NHC-selenoureas has some limitations due to exchange effects. The accuracy of estimating the HEP metric may also be limited due to the nonlinear effect of electron distribution. 13C CSs of NHC-azolium salts are deemed unreliable due to the influence of counterion exchange.
Article
Chemistry, Multidisciplinary
Enrico Benassi
Summary: This study establishes a protocol for calculating chemical shifts using density functional theory, validated with various functional and basis sets for F-19-NMR. By benchmarking with two sets of molecules, the computational workflow presents a significant improvement in accurately predicting and interpreting chemical shifts.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Svetlana A. Kondrashova, Fedor M. Polyancev, Shamil K. Latypov
Summary: This study compares calculated and experimental P-31 NMR shifts for a range of palladium complexes and finds that, overall, the theory reproduces the experimental data well. The only exception is complexes with P=O phosphorus, where there is a systematic underestimation of shielding. The use of specific basis sets and polarization functions can reduce this underestimation. In practice, a simple approximation method is acceptable for rapid assessment of P-31 NMR shifts, except for the P=O type. The study also identifies optimal approaches for price-quality ratio. A linear scaling procedure is necessary in all cases to minimize systematic errors.
Article
Chemistry, Multidisciplinary
Yasemin Yesiltepe, Niranjan Govind, Thomas O. Metz, Ryan S. Renslow
Summary: The majority of primary and secondary metabolites in nature have yet to be identified, posing a major challenge for metabolomics studies. Complete chemical characterization of metabolomes is currently infeasible due to technical and economic limitations. Computationally predicted data can be a viable solution to expand metabolite reference libraries, but accuracy is crucial. A study using simulated experimental and theoretical NMR chemical shift databases found that a certain level of accuracy is required for confident identification of metabolites in different samples.
JOURNAL OF CHEMINFORMATICS
(2022)
Article
Multidisciplinary Sciences
Andre Al-Haddad, Solene Oberli, Jesus Gonzalez-Vazquez, Maximilian Bucher, Gilles Doumy, Phay Ho, Jacek Krzywinski, Thomas J. Lane, Alberto Lutman, Agostino Marinelli, Timothy J. Maxwell, Stefan Moeller, Stephen T. Pratt, Dipanwita Ray, Ron Shepard, Stephen H. Southworth, Alvaro Vazquez-Mayagoitia, Peter Walter, Linda Young, Antonio Picon, Christoph Bostedt
Summary: This study demonstrates the ability to track ultrafast electron rearrangement and chemical bond breaking in real time at specific sites using X-ray photoelectron spectroscopy. By observing the chemical shifts of the carbon core-electron binding energy, the authors can investigate charge redistribution and dissociation processes.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Manuel Cordova, Edgar A. Engel, Artur Stefaniuk, Federico Paruzzo, Albert Hofstetter, Michele Ceriotti, Lyndon Emsley
Summary: Nuclear magnetic resonance (NMR) chemical shifts provide information about the atomic environments in solid materials, but accurately predicting these shifts is computationally expensive. ShiftML is a machine-learning model that can rapidly predict chemical shifts with the same accuracy as density functional theory (DFT) calculations, reducing the computational cost by over four orders of magnitude.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Martins Balodis, Manuel Cordova, Albert Hofstetter, Graeme M. Day, Lyndon Emsley
Summary: The determination of the three-dimensional atomic-level structure of powdered solids is an important goal in current chemistry. This study successfully determined the crystal structures of ampicillin, piroxicam, cocaine, and two polymorphs of the drug molecule AZD8329 using machine-learned isotropic chemical shifts generated on-the-fly to guide a Monte Carlo-based structure determination process.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Marta Bugaj-Zar, Jaroslaw Jazwinski
Summary: In this study, NMR parameters, shielding constants, and indirect spin-spin coupling constants (SSCC) were calculated in a large set of model compounds to determine the most appropriate methods for calculating these parameters. The calculated methods were then applied to (2E)- and (2Z)-3-fluoroprop-2-enoic acids. The results showed stable rotamers and the presence of noncovalent F...OH and F...HO bonds in certain rotamers.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Yang Lu, Mingming Sun, Ning Xi
Summary: F-19-NMR signals are sensitive to local electrostatic fields and can be used to probe protein structures and dynamics. This study explores the relationship between F-19 NMR chemical shifts and local environments using chemically identical ortho-F nuclei in N-phenyl gamma-lactams. The findings reveal the typical relationships in bonding interactions and reverse correlations in nonbonding contacts. Quantum mechanics calculations provide insights into the orbital delocalization and polarization of the ortho-F nuclei. These findings are valuable for designing sensitive probes, elucidating molecular structures, and quantifying analytes.
Article
Chemistry, Multidisciplinary
Jonas C. Ott, Elizaveta A. Suturina, Ilya Kuprov, Joscha Nehrkorn, Alexander Schnegg, Markus Enders, Lutz H. Gade
Summary: In this study, experimental observations of P-31 and H-1 NMR resonances shifted by over 10 000 ppm in a square planar ferrous complex were reported. The influence of magnetic anisotropy and zero-field splitting on paramagnetic shift and relaxation enhancement was investigated using various techniques, and spin dynamics simulations showed the possibility of observing NMR signals of directly metal-bonded atoms even with relatively slow electron spin relaxation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Matthieu Autillo, Md. Ashraful Islam, Julie Heron, Laetitia Guerin, Eleonor Acher, Christelle Tamain, Marie-Claire Illy, Philippe Moisy, Eric Colineau, Jean-Christophe Griveau, Claude Berthon, Helene Bolvin
Summary: Actinide +VI complexes with dipicolinic acid derivatives were synthesized and characterized using various techniques, with a focus on the magnetic properties and NMR chemical shifts of NpVI and PuVI complexes. The presence of counterions was found to impact the magnetic properties of the NpVI complex, and the temperature dependence of the pNMR chemical shifts was observed to deviate from previous theoretical predictions. Overall, experimental evaluation of energy gaps and magnetic moments of the paramagnetic center was achieved with fitting models.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Medicinal
Cristina Cuadrado, Antonio Hernandez Daranas, Ariel M. M. Sarotti
Summary: This study assessed the impact of force field selection, geometry, and energy cutoffs in NMR data prediction for structure elucidation. A new method called mix-J-DP4 was proposed based on the conclusions, which showed a remarkable increase in the confidence level of complex stereochemical assignments with a modest increment in computational cost.
Article
Chemistry, Inorganic & Nuclear
Sofia N. Vorobyeva, Nikita A. Shekhovtsov, Iraida A. Baidina, Taisiya S. Sukhikh, Sergey Tkachev, Mark B. Bushuev, Anatoly Belyaev
Summary: Four rhodium(III) nitrate complexes were synthesized, with examples of soluble complexes having four and five coordinated nitrato ligands, as well as a hexaaquarhodium(III) nitrate complex. The thermodynamic stability constants and kinetics of ligand substitution were studied experimentally and computationally to provide insights into their practical applications in various fields.
Article
Chemistry, Physical
Stefan Adrian F. Nastase, Yiru Ye, Teng Li, Sang -Ho Chung, Javier Ruiz-Martinez, Abhishek Dutta Chowdhury, Luigi Cavallo
Summary: Zeolites are widely used and researched in various reaction processes. Understanding the reaction mechanisms involved has been a long-term challenge, but computational simulations analyzing 13C chemical shifts of different compounds have proven useful.
JOURNAL OF CATALYSIS
(2023)
Article
Materials Science, Paper & Wood
Darren H. Brouwer, Janelle G. Mikolajewski
Summary: A survey of literature on solid-state C-13 NMR spectra of native celluloses shows inconsistencies in reported C-13 chemical shifts for cellulose I alpha and I beta allomorphs. The correct chemical shifts are unclear due to variations of up to 2 ppm. Reliable experimental data is crucial for future work, such as quantum chemical calculations or identification of cellulose phases. By digitizing previous spectra and carefully considering referencing methods, it has been possible to establish a definitive set of correctly referenced C-13 chemical shifts for cellulose I alpha and I beta allomorphs. Additional evidence and new peak assignments were obtained through C-13 NMR experiments on a cellulose I alpha-rich sample. This work resolves inconsistencies and provides essential chemical shift data for future research.
Article
Chemistry, Applied
Shaista Nouseen, Pragya Singh, Sneha Lavate, Jayeeta Chattopadhyay, Aidar M. Kuchkaev, Dmitry G. Yakhvarov, Rohit Srivastava
Summary: This study describes a facile synthetic approach for the development of a cost-effective electrocatalyst for water splitting to produce hydrogen. CuCo2S4 microspheres were found to exhibit the best electrocatalytic performance among the synthesized transition metal-based ternary metal sulphide electrocatalysts. This research opens up new possibilities for the production of hydrogen during water electrolysis using low-cost transition metal-based ternary microspheres as electrocatalysts.
Article
Chemistry, Multidisciplinary
Olga Kataeva, Kamil Ivshin, Kirill Metlushka, Kristina Nikitina, Vera Khrizanforova, Yulia Budnikova, Robert R. Fayzullin, Shamil Latypov, Sandra Schiemenz, Michael Bretschneider, Alexey Popov, Stanislav Avdoshenko, Yulia Krupskaya, Bernd Buchner, Martin Knupfer
Summary: A series of new charge-transfer cocrystals of F(2)TCNQ with anthracene, tetracene, and chrysene were prepared and characterized. The study revealed that face-to-face pi-pi interactions are crucial for the formation of cocrystals, but lateral noncovalent interactions also play a significant role in the supramolecular arrangement and charge transfer. UV/vis spectroscopy and electronic structure quantum chemical calculations classified these cocrystals as small-gap semiconductors with energy gaps of 0.7-1.3 eV.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Physical
Giulia Tuci, Andree Iemhoff, Andrea Rossin, Dmitry Yakhvarov, Marco Filippo Gatto, Rafael Balderas-Xicohtencatl, Linda Zhang, Michael Hirscher, Regina Palkovits, Cuong Pham-Huu, Giuliano Giambastiani
Summary: The development of functional porous samples for gas adsorption is a significant challenge in modern materials chemistry, particularly in addressing global warming and renewable energy storage solutions. In this study, a series of Covalent Triazine Frameworks (CTFs) with high specific surface area and nitrogen content were prepared and investigated for their gas uptake properties. Among the CTFs examined, CTF-pDCB/DCIHT(4) exhibited ideal morphological and chemical features for CO2 and H2 adsorption, outperforming other materials in terms of adsorption capacity.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Artashes A. Khachatrian, Timur A. Mukhametzyanov, Dmitry G. Yakhvarov, Oleg G. Sinyashin, Bulat F. Garifullin, Ilnaz T. Rakipov, Diana A. Mironova, Vladimir A. Burilov, Boris N. Solomonov
Summary: The intermolecular interactions between ionic liquids and hen egg-white lysozyme (HEWL) were studied using spectral, thermodynamic, and computational methods. The results showed that the stability of HEWL is influenced by the proton acceptor ability of the ionic liquids. Furthermore, fluorescence and molecular docking data indicated a lack of strong binding between the studied ionic liquids and HEWL.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Analytical
Rustem R. Zairov, Alexey P. Dovzhenko, Sergey N. Podyachev, Svetlana N. Sudakova, Alexey N. Masliy, Viktor V. Syakaev, Gulnaz Sh. Gimazetdinova, Irek R. Nizameev, Dmitry Lapaev, Yulia H. Budnikova, Andrey M. Kuznetsov, Oleg G. Sinyashin, Asiya R. Mustafina
Summary: The luminescence of terbium complexes with calix[4]arene derivatives is temperature and substrate dependent, making them promising nanosensor building blocks. The study highlights the buthyl-substituted calix[4]arene 1,3-diketone in 1,3-alternate isomeric form as the optimal structure for 2:2 stoichiometry. The Tb3+ complexes formed with this optimal structure are shown to be the basis for producing luminescent PSS-colloids with high stability.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Spectroscopy
B. S. Akhmadeev, T. P. Gerasimova, A. R. Gilfanova, S. A. Katsyuba, L. N. Islamova, G. M. Fazleeva, A. A. Kalinin, A. G. Daminova, S. Fedosimova, S. K. Amerhanova, A. D. Voloshina, E. G. Tanysheva, O. G. Sinyashin, A. R. Mustafina
Summary: A series of temperature-sensitive luminophores constructed from various electron-rich and electron-deficient moieties connected via vinylene pi-bridges show promising potential for developing nanoparticles exhibiting temperature-sensitivity in aqueous solutions at typical pH values of biological liquids. The structure optimization of these dyes has a significant impact on their temperature sensitivity and reversibility of luminescence in aqueous solutions, as well as their low cytotoxicity and staining effect for cell internalization.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Multidisciplinary
Airat M. Kuchkaev, Aidar M. Kuchkaev, Khasan R. Khayarov, Ekaterina M. Zueva, Alexey B. Dobrynin, Daut R. Islamov, Dmitry G. Yakhvarov
Summary: This study reports a facile approach using cobalt complexes to activate, transform, and functionalize P-4. By selecting appropriate ligands, P-4 tetrahedron can be transformed into a zig-zag chain, forming a new complex. Additionally, the complex can be further functionalized, leading to the formation of novel complexes with unique ligands. These results provide opportunities for constructing new polyphosphorus ligands in transition metal complexes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Inorganic & Nuclear
Giyjaz E. Bekmukhamedov, Aleksandr V. Sukhov, Aidar M. Kuchkaev, Airat M. Kuchkaev, Khasan R. Khayarov, Alexey B. Dobrynin, Vasily M. Babaev, Dmitry G. Yakhvarov
Summary: This study compares the catalytic activity of nickel(II) complexes with different 1,10-phenanthroline ligands in the homogeneous ethylene oligomerization process. The results show that the catalytic activity and selectivity of the catalysts can be significantly influenced by the chemical structure of the ligands.
Article
Electrochemistry
Aidar M. Kuchkaev, A. Sukhov, Airat M. Kuchkaev, S. A. Ziganshina, V. M. Babaev, A. T. Gubaidullin, A. B. Dobrynin, I. R. Nizameev, R. Shrivastava, S. Lavate, O. G. Sinyashin, D. G. Yakhvarov
Summary: The electrochemical properties of nickel(II) ions in the presence of few-layer black phosphorus (FLBP) were investigated using cyclic voltammetry. It was found that FLBP can stabilize electrochemically generated nickel(0) species in solution.
RUSSIAN JOURNAL OF ELECTROCHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Kamil A. Ivshin, Kirill Metlushka, Anton Fedonin, Shamil K. Latypov, Vera V. Khrizanforova, Yulia H. Budnikova, Alexander E. Vandyukov, Airat G. Kiiamov, Artem Laskin, Stanislav M. Avdoshenko, Martin Knupfer, Olga Kataeva
Summary: A series of charge transfer cocrystals composed of methyl substituted anthracenes (MeAnt or Me2Ant) and FxTCNQ (x = 0, 1, 2) were synthesized. The crystal packing is influenced by various interactions, including pi-pi, F center dot center dot center dot H, N center dot center dot center dot H, and F center dot center dot center dot F interactions, as well as the steric effect of the methyl substituents. The introduction of methyl groups into the donor molecules promotes a skewed overlap mode, dipole-dipole interactions, and a three-dimensional network of intermolecular interactions.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Inorganic & Nuclear
Milyausha F. F. Galimova, Svetlana A. A. Kondrashova, Shamil K. K. Latypov, Alexey B. B. Dobrynin, Ekaterina M. M. Zueva, Maria M. M. Petrova, Ilya E. E. Kolesnikov, Rustem R. R. Musin, Elvira I. I. Musina, Andrey A. A. Karasik
Summary: A series of C boolean AND N-cyclometalated platinum(II) complexes with 10-(aryl)phenoxarsines were synthesized and characterized. The UV/vis absorption and emission properties of these complexes were studied and rationalized by DFT and time-dependent DFT calculations. Under UV irradiation, platinum complexes with chloro ligands exhibited intense green emission attributed to a (IL)-I-3/(3)(X,M)LCT triplet state.
Article
Chemistry, Inorganic & Nuclear
Svetlana A. Kondrashova, Shamil K. Latypov
Summary: This work aims to develop a density functional theory (DFT) approach for calculating C-13 NMR shifts in organometallic diamagnetic Pd complexes. Comparative analysis of calculated and experimental C-13 NMR shifts for 62 diamagnetic palladium complexes shows good agreement. Different basis sets and relativistic approximations were tested, with the Kohn-Sham theory level recommended for most complexes. A linear scaling procedure is necessary in all cases to minimize systematic errors.
Article
Chemistry, Multidisciplinary
K. A. Ivshin, A. P. Fedonin, R. G. Zinnatullin, K. E. Metlushka, S. K. Latypov, O. N. Kataeva
Summary: A series of 1:1 cocrystals of weak donor-acceptor complexes between toluene and fluorinated derivatives of tetracyanoquinodimethane have been successfully obtained. The mutual orientation of the donor and acceptor molecules in the cocrystals is similar to the geometry of supramolecular dimers corresponding to the energy minimum, according to DFT simulation. Despite the relatively weak energy of pi-pi interactions, they play a crucial role in the supramolecular organization of the donor and acceptor components.
RUSSIAN JOURNAL OF GENERAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Alina A. Kagileva, Alexey A. Kagilev, Artyom O. Kantyukov, Zufar N. Gafurov, Il'yas F. Sakhapov, Giyjaz E. Bekmukhamedov, Khasan R. Khayarov, Ekaterina M. Zueva, Olga S. Soficheva, Dmitry G. Yakhvarov
Summary: In this study, various ligands were synthesised and tested in nickel-catalysed ethylene oligomerization. It was found that substituents at nitrogen and phosphorus atoms in the ligands influenced the molecular weight distribution of the products, with steric effects being the main factor affecting the catalytic performance differences.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
M. A. Agafonov, E. V. Alexandrov, N. A. Artyukhova, G. E. Bekmukhamedov, V. A. Blatov, V. V. Butova, Y. M. Gayfulin, A. A. Garibyan, Z. N. Gafurov, Yu. G. Gorbunova, L. G. Gordeeva, M. S. Gruzdev, A. N. Gusev, G. L. Denisov, D. N. Dybtsev, Yu. Yu. Enakieva, A. A. Kagilev, A. O. Kantyukov, M. A. Kiskin, K. A. Kovalenko, A. M. Kolker, D. Kolokolov, Y. M. Litvinova, A. A. Lysova, N. V. Maksimchuk, Y. V. Mironov, Yu. V. Nelyubina, V. V. Novikov, V. I. Ovcharenko, A. V. Piskunov, D. M. Polyukhov, V. A. Polyakov, V. G. Ponomareva, A. S. Poryvaev, G. V. Romanenko, A. V. Soldatov, M. V. Solovyeva, A. G. Stepanov, I. V. Terekhova, O. Yu. Trofimova, V. P. Fedin, M. V. Fedin, O. A. Kholdeeva, A. Yu. Tsivadze, U. Chervonova, A. I. Cherevko, V. F. Shul'gin, E. S. Shutova, D. G. Yakhvarov
Summary: This review summarizes the current research fields of metal-organic frameworks (MOFs) developed by Russian scientific institutions and universities in the last 5-10 years, including design, synthesis, topological description, and prediction of MOF properties, development of chemical engineering and modification methods, investigation using modern physicochemical techniques, and creation of functional materials based on porous frameworks.
JOURNAL OF STRUCTURAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)