Article
Chemistry, Analytical
Joshua W. Peterson, Scott R. Burt, Yu Yuan, James K. Harper
Summary: Nuclear magnetic resonance (NMR) studies involving O-17 are becoming increasingly important, but the high cost of (H2O)-O-17 limits its use. A recent study proposed a low-cost distillation scheme to produce large quantities of (H2O)-O-17. This article describes an alternative reaction scheme to measure O-17 water, which is fast, produces only one O-17 product, and requires no cleanup step. The accuracy of the C-13 NMR analysis is high and accessible to most NMR spectroscopists.
ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Christian Tantardini, Alexander G. Kvashnin, Davide Ceresoli
Summary: Computational methods play an increasingly important role in interpreting, assigning and predicting solid-state nuclear resonance magnetic spectra. Density functional theory is considered to achieve a good balance between efficiency and accuracy. By introducing gauge and pseudopotentials, successful calculations of nuclear resonance magnetic parameters have been achieved, providing the possibility to improve the ab initio prediction of nuclear magnetic resonance parameters and train machine learning models to solve or refine structures.
Article
Chemistry, Physical
Berislav Peric, Natalija Pantalon Juraj, Gabor Szalontai, Suzana R. Velickovic, Filip M. Veljkovic, Drazen Vikic-Topic, Srecko I. Kirin
Summary: p-Disubstituted phenyldiketopiperazines 1, 2, and 3 were synthesized and characterized using NMR and IR spectroscopy. Their identity was confirmed by ESI-MS and HRMS spectrometry. X-ray single crystal structures revealed different crystallization spaces for the compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Biochemistry & Molecular Biology
Daniel Sieme, Christian Griesinger, Nasrollah Rezaei-Ghaleh
Summary: Heparins and heparan sulfate polysaccharides play important roles in cell-to-matrix and cell-to-cell signaling processes. In this study, a Na-23 NMR-based competition assay was developed to monitor metal ion binding to heparin and the release of sodium ions. The results showed that there are at least two metal ion-binding sites on heparin, potentially undergoing dynamic exchange.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Analytical
Ana Belen Ruiz-Muelle, Paula Garcia Moreno, Ignacio Fernandez
Summary: NMR offers unique potential for selective excitation of specific nuclei and avoiding matrix effects; Quantitative N-14 qNMR spectroscopy is a robust method for determining choline in various matrices; Study of ion pairing of choline bitartrate in aqueous solution and fast, reliable quantification of choline were also provided.
Article
Chemistry, Multidisciplinary
Kent J. Griffith, Fenghua Ding, Steven Flynn
Summary: This study presents solid-state In-115 and Bi-209 NMR measurements of three recently discovered quaternary bismuth or indium oxides, supported by density functional theory calculations, numerical simulations, diffraction, and additional multinuclear solid-state NMR measurements. Specific techniques enable straightforward extraction of quadrupolar tensor information in I=9/2 In-115 and Bi-209 even in sites with large quadrupolar coupling constants.
MAGNETIC RESONANCE IN CHEMISTRY
(2021)
Article
Chemistry, Physical
Tongyao Zhao, Lili Hu, Jinjun Ren
Summary: The presence of Ba2LaF7 crystals facilitates the polymerization of the phosphorus glass network, with Er3+ ions still present in the glass phase even after crystal formation, as indicated by the evolution of the P-31 spectrum.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Hans J. Jakobsen, Henrik Bildsoe, Martin Bondesgaard, Bo B. Iversen, Michael Brorson, Flemming H. Larsen, Zhehong Gan, Ivan Hung
Summary: Solid-state Mo-95 NMR experiments were conducted on four different MoS2 materials at different magnetic field strengths, revealing the dominance of chemical shift anisotropy relaxation mechanism and the delocalization of MoS2 band gap electrons in lattice-layer structures. The studies showed that Mo-95 spin-lattice relaxation time decreased with increasing magnetic field strength and decreasing number of 2H-MoS2 layers, leading to useful NMR spectra acquisition for MoS2 nanomaterials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Analytical
Ana Belen Ruiz-Muelle, Concepcion Diaz Navarro, Ignacio Fernandez
Summary: A qQNMR methodology using nitrogen-14 as the quadrupolar nucleus has been introduced for the determination and quantification of L-carnitine in food supplements. The method was validated at seven concentration levels with high precision and robustness, showing low limits of detection and quantification. The absence of matrix effect is a notable feature of this method.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2022)
Article
Biochemical Research Methods
Riley W. Hooper, Katherine Lin, Jonathan G. C. Veinot, Vladimir K. Michaelis
Summary: Inorganic metal halides offer unique tunability through elemental variation, but their complex phase behavior, degradation, and microscopic phenomena pose challenges for their commercial applications. This study investigates the bromine chemical environment in inorganic lead bromide materials using solid-state nuclear magnetic resonance, nuclear quadrupole resonance, and quantum chemical computation. The quadrupole coupling constants of bromine were found to range from 61 to 114 MHz, with CsPbBr3 exhibiting the highest coupling constant. The combination of theory and experiment provides insights into expanding the methods to other quadrupolar halogens.
JOURNAL OF MAGNETIC RESONANCE
(2023)
Article
Chemistry, Physical
Nghia Nguyen Thi Minh, Afshan Begum, Jun Zhang, Petter Leira, Yogesh Todarwal, Mathieu Linares, Patrick Norman, Dean Derbyshire, Eleonore von Castelmur, Mikael Lindgren, Per Hammarstroem, Carolin Koenig
Summary: Misfolding and aggregation of transthyretin (TTR) can lead to various amyloid diseases. TTR not only acts as an amyloidogenic protein but also has an affinity for small-molecule ligands in its thyroxine (T4) binding site. In this study, we investigated the binding of a fluorescent amyloid ligand, Py1SA, to tetrameric TTR using spectroscopic evidence and X-ray crystallography. Although the X-ray diffraction data were inconclusive, molecular dynamics simulations and umbrella sampling approaches were used to determine the preferred orientation of the ligand in the T4 binding site. Our findings provide insights into the binding mode preference of TTR for trans-stilbene salicylic acid derivatives and a framework for determining structures of TTR-ligand complexes.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Vinicius Martins, Bryan E. G. Lucier, Kuizhi Chen, Ivan Hung, Zhehong Gan, Christel Gervais, Christian Bonhomme, Heng-Yong Nie, Wanli Zhang, Yining Huang
Summary: Porous metal-organic frameworks (MOFs) have diverse applications in various fields, and post synthetic modification (PSM) approaches can enhance their properties. In this study, high-field solid-state NMR techniques were used to gain molecular-level insights into a prototypical aluminum MOF and its interactions with metal guests. The results provide detailed information about the oxygen environment, intermolecular interactions, and host-guest connectivity in the MOF.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Ivan Hung, Eric G. Keeler, Wenping Mao, Peter L. Gor'kov, Robert G. Griffin, Zhehong Gan
Summary: This study addresses the challenges of low sensitivity, low resolution, and large quadrupolar couplings in the NMR study of oxygen by employing efficient isotopic labeling, high magnetic fields, fast sample spinning, and H-1 detection. Oxygen sites specific to each amino acid residue are observed through multidimensional experiments. The use of cross-polarization at high sample spinning frequencies enables efficient C-13<->O-17 polarization transfer. Results show that using O-17 for initial polarization provides better sensitivity per unit time compared to H-1.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Ivan Hung, Zhehong Gan, Gang Wu
Summary: This study presents two- and three-dimensional C-13-O-17 heteronuclear correlation solid-state NMR experiments under magic-angle spinning (MAS) conditions. The experiments were performed on different samples using various schemes to achieve coherence transfer between C-13 and O-17 nuclei. This new 3D O-17 NMR experiment aims for site-resolved solid-state O-17 NMR studies, demonstrating successful correlations between O-17, C-13, and C-13 nuclei.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Parth Raval, Julien Trebose, Tomasz Pawlak, Yusuke Nishiyama, Steven P. Brown, G. N. Manjunatha Reddy
Summary: Analysis of short-to-intermediate range intermolecular interactions provides a valuable approach to understanding the solid-state organization of small molecules and materials. A combination of 2D NMR spectroscopy techniques allows for the detection of intermolecular distances, particularly when low-gamma quadrupolar nuclei are involved. The presented experiment demonstrates the applicability of the HMQC-SD-RFDR approach in detecting medium-range proximities in molecular solids.
SOLID STATE NUCLEAR MAGNETIC RESONANCE
(2022)
Article
Chemistry, Multidisciplinary
Christelle Hajjar, Tamali Nag, Hashim Al Sayed, Jeffrey S. Ovens, David L. Bryce
Summary: This study explores the concept of variable stoichiometry cocrystallization in halogen-bonded systems and synthesizes three novel cocrystals. Single-crystal X-ray diffraction analysis reveals key differences between these cocrystals. Powder X-ray diffraction and NMR experiments are carried out to investigate the chemical shifts and halogen bond formation in the cocrystals.
CANADIAN JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
Scott A. Southern, Tamali Nag, Vijith Kumar, Michael Triglav, Kirill Levin, David L. Bryce
Summary: Experimental and theoretical studies show that tin atoms can form strong tetrel bonds when acting as tetrel bond donors, leading to significant effects on NMR parameters. The experimental trends in J couplings for tetrel bonds are similar to those for hydrogen bond donors, but NMR parameters are less suitable for measuring tetrel bond strengths.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Scott A. Southern, David L. Bryce
Summary: Weak hydrogen bonds play an important role in directing structure in supramolecular chemistry and biochemistry. In this study, the effects of CH distance and angle on the observed C-13 and H-1 isotropic chemical shifts in a series of theophylline-caffeine cocrystals were assessed. The results from density functional theory calculations and machine-learning approach showed a consistent decrease in C-13 and H-1 magnetic shielding constants upon hydrogen bond formation. Experimental NMR spectroscopy results correlated well with the computational results. However, the correlations between experimental NMR responses and hydrogen bond length and angle were only moderate.
SOLID STATE NUCLEAR MAGNETIC RESONANCE
(2022)
Article
Chemistry, Multidisciplinary
Dan Ni Zheng, Patrick M. J. Szell, Safaa Khiri, Jeffrey S. Ovens, David L. Bryce
Summary: This study describes the preparation and investigation of a cocrystal that forms halogen bonding with phosphorus atoms. The crystal structure reveals the shortest and most linear I···P halogen bond reported to date. Solid-state NMR spectra show a chemical shift change, indicating the formation of the halogen bond. This research demonstrates the viability of halogen bonding between iodoperfluoroalkanes and phosphorus acceptors, as well as the potential of dicyclohexylphenylphosphine as a halogen bond acceptor.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
(2022)
Article
Chemistry, Physical
Petr Klein, Jiri Dedecek, Haunani M. Thomas, Sarah R. Whittleton, Jiri Klimes, Jiri Brus, Libor Kobera, David L. Bryce, Stepan Sklenak
Summary: In this study, the siting and local structure of Na+ cations in Si-rich ferrierite zeolites were investigated using NMR spectroscopy and DFT. The results showed that the occupation of Na+ cationic sites is not determined by their relative energies, but by the kinetics of Na+ ion-exchange. Additionally, NMR spectroscopy alone can determine the ring forming the Na+ site, but cannot determine which T site is occupied by Al in that ring.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Tamali Nag, Jeffrey S. Ovens, David L. Bryce
Summary: In this study, three novel chalcogen-bonded cocrystals were synthesized and characterized, and their properties were analyzed and confirmed using X-ray diffraction and solid-state NMR spectroscopy. The results showed that the chalcogenodiazole molecules interacted with the electron donors through sigma-holes on the chalcogen atoms, resulting in highly directional and moderately strong chalcogen bonds. The solid-state NMR spectroscopy data further revealed the impact of chalcogen-bond formation on the local electronic structure.
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Mahee Cote, Jeffrey S. S. Ovens, David L. L. Bryce
Summary: This paper discusses phenomena such as anticooperativity and competition among non-covalent bond donors and acceptors in binary and higher-order cocrystalline architectures. Four cocrystals of 1,3,5-trifluoro-2,4,6-triiodobenzene with N-heterocyclic compounds were prepared and characterized using X-ray diffraction experiments. The cocrystals exhibit moderately strong and directional iodine-nitrogen halogen bonds and show interesting effects such as overcoming anticooperative effects and competition between different nitrogen acceptors. Analysis using Hirshfeld fingerprint plots and solid-state NMR spectroscopy provides further insights into the crystal structures and spectral response to halogen-bond-induced cocrystallization.
CHEMISTRY-AN ASIAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Noah A. Grinde, Zachary R. Kehoe, Herh G. Vang, Lucas J. Mancheski, Eric Bosch, Scott A. Southern, David L. Bryce, Nathan P. Bowling
Summary: Macrocycle formation through trans metal coordination enables the rapid and reliable encapsulation of molecular rotators within macrocyclic stators. Crystallographic analysis shows that the rotators within Ag-I-coordinated macrocycles can rotate or wobble unobstructed within the central cavity. The movement of simple arenes in Pd-II-coordinated macrocycles is supported by solid-state C-13 NMR. Solution H-1 NMR studies demonstrate immediate macrocycle formation upon introduction of Pd-II to the pyridyl-based ligand at room temperature. The synthetic route to these macrocycles is efficient and modular, involving Sonogashira coupling and deprotection reactions.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Shubha S. S. Gunaga, David L. L. Bryce
Summary: Dynamic processes of materials, biomolecules, and catalysts can be modulated by noncovalent halogen bonds. A study on modulating methyl rotational dynamics using direct and indirect influences of halogen bonds is reported. The study includes the design and preparation of cocrystalline architectures featuring halogen bonds to tetramethylpyrazine (TMP). The results show that the behavior of chloride, bromide, and iodide halogen bond donors can be explained by steric and electronic factors.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Sachin Liyanage, Jeffrey S. S. Ovens, Steve Scheiner, David L. L. Bryce
Summary: This study describes the first example of a binary cocrystal comprised of SnPh3Cl and PPh3, in which the components are organized via short and directional tetrel bonds (TtB) between tin and phosphorus. DFT elucidates, for the first time, the factors influencing the strength of TtBs involving heavy pnictogens. A CSD survey reveals that such TtBs are also present and determinative in single component molecular systems, highlighting their significant potential as tuneable structure-directing elements.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Yijue Xu, Miriam Calabrese, Nicola Demitri, Andrea Pizzi, Tamali Nag, Ivan Hung, Zhehong Gan, Giuseppe Resnati, David L. Bryce
Summary: The bonding between rhenium and organic perrhenates is investigated using Re-185/187 solid-state NMR and Re-185/187 NQR techniques. The quadrupolar couplings of Re-185/187 can distinguish MaB samples from control samples, and their precise values are affected by the shear strain of ReO4- anions.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Yijue Xu, Miriam Calabrese, Nicola Demitri, Andrea Pizzi, Tamali Nag, Ivan Hung, Zhehong Gan, Giuseppe Resnati, David L. Bryce
Summary: In this study, the bonding between rhenium and the matrix in a set of organic perrhenates was investigated using Re-185/187 solid-state NMR and Re-185/187 NQR techniques. The quadrupolar couplings of Re-185/187 were able to distinguish between MaB samples and control samples, and their precise values were determined by the shear strain of the ReO4- anions.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Rama K. El-khawaldeh, Shubha S. Gunaga, David L. Bryce
Summary: The cocrystallization of 1,3,5-trichloro-2,4,6-trifluorobenzene, 1,3,5-tribromo-2,4,6-trifluorobenzene, and 1,3,5-triiodo-2,4,6-trifluorobenzene with 2,3,5,6-tetramethylpyrazine was assessed using mechanochemical and solution methods. Instead of single crystals, powder X-ray diffraction and solid-state NMR spectroscopy were used to qualitatively evaluate the formation of halogen-bond induced cocrystals. The results indicate a diverse polymorphic landscape that deserves further study.
RESULTS IN CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Vijith Kumar, Michael Triglav, Vincent M. Morin, David L. Bryce
Summary: In this study, a series of new chalcogen-bonded cocrystals were described, revealing the strong interaction between selenocyanates and acceptor molecules through chalcogen bonds. It was found that the chemical shift of selenium changed upon the establishment of chalcogen bonds during cocrystallization. This work contributes to the predictability of chalcogen bonds in crystal engineering and the understanding of NMR response to chalcogen bond formation.
ACS ORGANIC & INORGANIC AU
(2022)
Meeting Abstract
Chemistry, Multidisciplinary
David L. Bryce
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2021)
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)
