Article
Crystallography
Alam Yair Hidalgo, Manuel Velasco, Eduardo Sanchez-Lara, Abraham Gomez-Rivera, Miguel A. Vilchis-Reyes, Cuauhtemoc Alvarado, Maribel Herrera-Ruiz, Ricardo Lopez-Rodriguez, Nancy Romero-Ceronio, Carlos E. Lobato-Garcia
Summary: Three functionalized chalcones with different combinations of nitro functional groups were synthesized via Claisen-Schmidt condensation, and their crystal structures and conformations were analyzed by X-ray analysis. The position of the nitro substituent was found to have a direct impact on the molecular coplanarity of these compounds.
Article
Chemistry, Organic
Asim Kumar Swain, Krzysztof Radacki, Holger Braunschweig, Prince Ravat
Summary: In this manuscript, a stereospecific synthesis of C-2- and C-1-symmetric pyrene-fused [7]helicene compounds 1 and 2 was portrayed, and their properties and enantiomerization barrier were compared.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Ya-an Zhang, Cui-Min Yan, Bai-Wang Sun, Lin-Xuan Wang
Summary: Bromhexine, repurposed as a TMPRSS2 inhibitor for potential treatment in COVID-19 infection, has been improved in solubility and bioavailability through a multi-component crystal strategy. A new bromhexine crystal and its fumarate salt crystal demonstrate enhanced thermal stability and solubility compared to the original compound.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Applied
Badri Zaman Momeni, Sanaz Kazemzade Anari, Maryam Torrei, Jan Janczak
Summary: A series of mono- and bis-terpyridine complexes of nickel (II) based on a specific ligand have been synthesized and characterized. Different reaction conditions resulted in the formation of new complexes with distinct coordination geometries, as revealed by X-ray crystallography. This study also demonstrates the thermal and luminescent properties of the complexes and the formation of Ni, NiO, and Ni2P2O7 nanoparticles through thermal decomposition.
APPLIED ORGANOMETALLIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Zhikang Yuan, Wentao Hu, Dongli Yu
Summary: NaB13C2 is a new boron-rich boride carbide synthesized from sodium, exhibiting a reddish black metallic luster and a regular hexagonal prism shape under high temperature and pressure. It crystallizes into an orthorhombic structure and shows a wide band gap semiconductor characteristic.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Coatings & Films
Olena Berger
Summary: TiO2 is an important material with significant implications in fundamental research and technological applications. The presence of defects has a decisive impact on the chemistry and physics of TiO2. Understanding the science of TiO2-based material interfaces is crucial for progress in this area, and high purity TiO2 single crystals provide an ideal platform for investigating titanium dioxide surfaces under controlled conditions. Surface functionalization enables modification and optimization of the material, resulting in the generation of new targeted properties. Through surface engineering, a new generation of TiO2 surfaces with enhanced functionality has been successfully developed. This review provides a brief overview of experimental and theoretical investigations on the influence of defect states on the crystallographic, electronic, and atomic structures of technologically important TiO2 surfaces, as well as the formation and detection techniques for surface oxygen vacancies. These studies enable the development of functional TiO2 surfaces for high-performance devices in the fields of energy, environment, and health.
SURFACE ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Akbar Ali, Muhammad Khalid, Muhammad Nawaz Tahir, Muhammad Imran, Muhammad Ashfaq, Riaz Hussain, Mohammed A. Assiri, Imran Khan
Summary: By utilizing techniques such as X-ray crystallography and density functional theory, the structures and properties of two newly synthesized heterocyclic compounds were characterized, revealing their significant molecular stability and nonlinear optical responses, which could be crucial for their potential applications in advanced technologies.
Article
Chemistry, Physical
R. Chitra, R. R. Choudhury, Rejeena Rajan, D. Sajan, Mukesh Kumar
Summary: This study provides a detailed analysis of the crystal structure of L-histidinium nitrate and compares it with other crystal structures. By using single crystal X-ray and neutron diffraction, the structure of L-histidinium nitrate is described in detail. The results show unique characteristics of L-histidinium nitrate in terms of crystal structure and interaction energies.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Inorganic & Nuclear
Justin L. Lee, Victoria F. Oswald, Saborni Biswas, Ethan A. Hill, Joseph W. Ziller, Michael P. Hendrich, A. S. Borovik
Summary: The study introduced a new series of bimetallic complexes with [Fe-III-(mu-OH)-M-II] cores using a stepwise synthetic approach. Characterization through various methods revealed that these complexes displayed significantly lower reduction potentials, paving the way for future studies on high valent bimetallic complexes in this scaffold.
DALTON TRANSACTIONS
(2021)
Article
Engineering, Electrical & Electronic
F. M. Laoui, F. Balegroune, F. Saib, C. Charles, M. Trari
Summary: A new hybrid single crystal was synthesized using a chemical route, which possesses a 3-D supramolecular architecture and exhibits semiconductor properties. The crystal was characterized by various techniques, showcasing its potential applications.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Shi-Zhen Li, Lin Dou, Ying Huang, Peng Li, Wen-Kui Dong
Summary: The multinuclear Co(II) and Zn(II) salamo-based complexes were successfully isolated and characterized structurally. These complexes exhibit unique structures and chemical properties, and show fluorescence enhancement.
Article
Chemistry, Physical
S. Kh. Estemirova, V. Ya. Mitrofanov, S. A. Uporov, G. A. Kozhina
Summary: The mechanism of formation of cation-nonstoichiometric compositions of the Tm2-xMnxO3 solid solution with a hexagonal crystal structure was studied. The role of vacancies in the Mn sublattice for the formation of compositions with an excess of Tm was analyzed. The magnetic properties of the samples were investigated and a transition from a high-temperature paramagnetic state to an antiferromagnetic state was observed.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Inorganic & Nuclear
Ismail Khlifi, Imen Gouti, Mohammed S. M. Abdelbaky, Santiago Garcia-Granda, Hejer Litaiem
Summary: In this study, the growth and properties of a new potassium arsenate tellurate material KAsTe were investigated using hydrothermal preparation method. The crystal structure and contact points were determined through Hirshfeld surface analysis. Vibrational spectroscopy and thermal analysis provided detailed information on hydrogen bonds and phase transitions. The results indicated that the material exhibited high conductivity at high temperatures.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Engineering, Chemical
Wenjie Kuang, Shaochang Ji, Xiaofang Wang, Jinyan Zhang, Ping Lan
Summary: Pharmaceutical cocrystals are an alternative approach to synthesis of new solids, and in this study, two forms of cocrystals were synthesized and characterized. The properties of LTG were enhanced by cocrystal formation, with LTG-THP-H2O showing slower dissolution rate and higher stability compared to LTG-GLU. The selection of conformers is crucial for improving the performance of LTG.
Article
Chemistry, Inorganic & Nuclear
Shu-Fang Li, Dong Yan
Summary: A new quaternary chalcogenide Rb3Ga3Ge7S20 was discovered for the first time, belonging to the A-M-IIIA-M-IVA-Q system. It has a unique crystal structure, optical properties, and electronic structure, with an optical band gap of 3.19 eV and weak photoluminescence at an excitation wavelength of 320 nm. The band gap of the compound is mainly determined by the GeS4 groups according to electronic structure calculations.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Magnus Klove, Sanna Sommer, Bo B. Iversen, Bjork Hammer, Wilke Dononelli
Summary: A machine learning model incorporating density functional theory calculations and comparison of PDFs can be used to determine the crystal structure of unknown compounds, allowing for the identification of metastable configurations and stacking disorders.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jonas Ruby Sandemann, Thomas Bjorn Egede Gronbech, Kristoffer Andreas Holm Stockler, Feng Ye, Bryan C. Chakoumakos, Bo Brummerstedt Iversen
Summary: ZnFe2O4 exhibits spin-glass transition and has dominant ferromagnetic and antiferromagnetic correlations. The 3D-m Delta PDF method is used to visualize the local magnetic ordering preferences.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Nils Lau Nyborg Broge, Andreas Dueholm Bertelsen, Frederik Sondergaard-Pedersen, Bo Brummerstedt Iversen
Summary: High-entropy alloys (HEAs) are a promising class of materials with extraordinary properties and customization potential through stoichiometry changes. This study presents a solvothermal method for synthesizing eight-component Pt-Ir-Pd-Rh-Ru-Cu-Ni-Co nano-HEA nanoparticles, which can be produced in large quantities. The method relies on simple autoclaves and in situ X-ray scattering experiments suggest auto-catalyzed growth of the particles, extending understanding of HEA nanomaterials.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Inorganic & Nuclear
Sofie Stampe Leiszner, Khetpakorn Chakarawet, Jeffrey R. Long, Eiji Nishibori, Kunihisa Sugimoto, James A. Platts, Jacob Overgaard
Summary: We conducted an experimental and theoretical study on the metal-metal bonding in the tetranuclear cluster Ni-4((NPBu3)-Bu-t)(4). The results show that the bonding in Ni-4((NPBu3)-Bu-t)(4) is an eight-membered ring structure without direct Ni-Ni bonding. However, calculations reveal the presence of direct Ni-Ni bonding between neighboring Ni atoms. These metal-metal bonding interactions likely contribute to the direct ferromagnetic exchange and the high-spin ground state of the molecule.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Jiawei Zhang, Daisuke Ishikawa, Michael M. Koza, Eiji Nishibori, Lirong Song, Alfred Q. R. Baron, Bo B. Iversen
Summary: We have revealed the correlation between loosely bonded atoms and strong anharmonicity in thermoelectric material InTe, using chemical bonding analysis, inelastic X-ray and neutron scattering, and first principles phonon calculations. Our findings indicate that highly anharmonic phonons in InTe arise from the covalency between delocalized In1+ 5s(2) lone pair electrons and Te 5p states. This work provides insights into the microscopic origin of strong anharmonicity in rattling atoms and has implications for designing efficient thermoelectric materials.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Physics, Applied
Karl F. F. Fischer, Bjarke B. Demant, Lasse R. Jorgensen, Bo B. Iversen
Summary: Ruthenium arsenide can be made p-type by adding germanium, and it has a wide substitution range without affecting stability. RuAs2-xGex (x = 0.02, 0.04, 0.08, 0.16, 0.32, and 0.64) shows that the saturation limit of germanium is between 0.16 and 0.32. The electrical contribution to thermoelectric performance is greatly improved with a power factor of 1.03 mW/(m K-2). However, the lattice rigidity is not affected by substitution, as the Debye temperature remains around 420 K, resulting in a modest maximum zT of 0.11.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Sajesh P. Thomas, Anna Worthy, Espen Z. Eikeland, Amy J. Thompson, Arnaud Grosjean, Kasper Tolborg, Lennard Krause, Kunihisa Sugimoto, Mark A. Spackman, John C. McMurtrie, Jack K. Clegg, Bo B. Iversen
Summary: This article reports a mechanically flexible one-dimensional coordination polymer that exhibits elastic bending. By utilizing various techniques including XRD, high-pressure crystallography, synchrotron micro-XRD mapping, and high-resolution synchrotron X-ray charge density analysis, the inter and intra-chain bonding as well as structural flexibility were quantitatively investigated. The results reveal that the helical coordination polymer behaves like a spring when subjected to external stimuli. The exceptional coordination sphere flexibility, attributed to the presence of Jahn-Teller distorted coordination bonds, contributes to the polymer's flexibility.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Brian Dusolle, Veronique Jubera, Evgeniy S. Ilin, Patrick Martin, Gilles Philippot, Matthew R. . Suchomel, Bo B. Iversen, Samuel Marre, Cyril Aymonier
Summary: Extensive research on nanosized ZnO finds its optical properties challenging to control due to various possible defects producing emissions in the visible range. A low-temperature, supercritical-fluid-driven synthesis proposed by our group produces isotropic nanosized particles with a pure excitonic emission comparable to single crystals. This article reports the growth mechanism and optical properties of the excitonic emission, as well as its phonon coupling with the E2 high vibrational mode at liquid helium temperatures.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Nikolaj Roth, Bo Brummerstedt Iversen
Summary: The superionic conductor Cu2-xSe has been studied and the large vibrations with extreme anharmonicity of Cu ions within a tetrahedron-shaped volume in the structure have been observed. The analysis of electron density suggests infrequent jumps between sites, supporting recent quasi-elastic neutron scattering data and challenging the phonon-liquid picture. The low thermal conductivity is likely not caused by the diffusion of Cu ions.
Article
Chemistry, Multidisciplinary
Vijay S. Parmar, Andreas M. Thiel, Marie S. Norre, Jacob Overgaard
Summary: The temperature and pressure dependence of a high-performing single molecule magnet, [Dy(Mes*O)(2)(THF)2Br] (1), have been studied. A new polymorph of 1 was observed under pressure and at low temperatures. The distances and energies of the first Kramers doublets remained mostly unchanged, regardless of phase changes and external pressure. The calculated energy barrier to magnetic reversal varied without a clear trend as pressure increased.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Alif N. Sussardi, Gemma F. Turner, Jonathan G. Richardson, Mark A. Spackman, Andrew T. Turley, Paul R. Mcgonigal, Anita C. Jones, Stephen A. Moggach
Summary: High-pressure single-crystal X-ray diffraction combined with UV-visible absorption and fluorescence emission spectroscopies elucidated the influence of subtle structural changes on optical properties. The study revealed that pressure-induced changes in phenyl-phenyl interactions led to spectral shifts in absorption and emission. This crystallographic and spectroscopic analysis provided insights into the structure-photophysics relationship.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Jonas Ruby Sandemann, Kristoffer Andreas Holm Stockler, Xiaoping Wang, Bryan C. Chakoumakos, Bo Brummerstedt Iversen
Summary: Accurate structural models are crucial for understanding the structure-property relationships in functional materials. This study focuses on the complex crystal structures of spinels and establishes a benchmark crystal structure for defect-free spinel ferrite ZnFe2O4. Various diffraction techniques are used to provide reference data for testing and refining structural models. The results demonstrate the significance of atomic displacement parameters in accurately describing the cation inversion in spinel-type materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Sandeep K. Gupta, Hannah H. Nielsen, Andreas M. Thiel, Emil A. . Klahn, Erxi Feng, Huibo B. Cao, Thomas C. Hansen, Eddy Lelievre, Arsen Gukasov, Iurii Kibalin, Sebastian Dechert, Serhiy Demeshko, Jacob Overgaard, Franc Meyer, Franc Meyer
Summary: In this study, a highly anisotropic single-ion magnet (SIM) with stability under ambient conditions was synthesized and comprehensively characterized. The influence of the ligand field on the degeneracy and population of d-orbitals in a specific coordination environment was investigated, providing important insights for the rational design and enhancement of magnetic anisotropy in SIMs.
Article
Chemistry, Multidisciplinary
Vijay S. S. Parmar, Andreas M. M. Thiel, Rizwan Nabi, Gemma K. K. Gransbury, Marie S. S. Norre, Peter Evans, Sophie C. C. Corner, Jonathan M. M. Skelton, Nicholas F. F. Chilton, David P. P. Mills, Jacob Overgaard
Summary: The effects of external pressure on a high-performing dysprosocenium single-molecule magnet were investigated. The effective energy barrier (U-eff) decreased from approximately 1300 cm(-1) at ambient pressure to 1125 cm(-1) at 3 GPa. Results showed that compression below 1.2 GPa had negligible effect on the Orbach process, but magnetic relaxation increased above 1 GPa via Raman relaxation and/or quantum tunnelling of magnetisation.
CHEMICAL COMMUNICATIONS
(2023)