Article
Computer Science, Interdisciplinary Applications
Kengo Nishio
Summary: The study focuses on the atomic arrangements in disordered structures and introduces the Voronoi tessellation method for analyzing the topological and chemical order.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
L. B. Serezhkina, D. S. Mitina, A. V. Vologzhanina, M. S. Grigoriev, D. Pushkin, V. N. Serezhkin
Summary: The crystals of two complexes were synthesized and studied by various methods. The non-covalent interactions in one of the crystals were analyzed and it was found that the nature of the iodine-containing carboxylate ions does not affect the geometric characteristics.
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
L. B. Serezhkina, M. S. Grigoriev, M. V. Sukacheva, E. F. Rogaleva, V. N. Serezhkin
Summary: Two uranyl succinate polymers, NH4[UO2(Suc)(HSuc)]center dot H2O (I) and [UO2(Suc)(H2O)(2)] (II), were synthesized and studied using X-ray diffraction, IR spectroscopy, and thermography. The crystal structure of I consists of infinite zigzag chains [UO2(Suc)(HSuc)](-), while II has electrically neutral [UO2(Suc)(H2O)(2)] chains. Intermolecular interactions in both structures were analyzed using the method of molecular Voronoi-Dirichlet polyhedra.
RUSSIAN JOURNAL OF COORDINATION CHEMISTRY
(2023)
Article
Physics, Condensed Matter
Alexander Y. Galashev
Summary: This study presents a detailed investigation of the structure of molten electrolyte salts used in the electrodeposition of high-purity silicon through molecular dynamics modeling and statistical geometry analysis. The results provide fundamental insights into the composition and behavior of the electrolyte during the production of solar silicon.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Inorganic & Nuclear
Viktor N. Serezhkin, Anton Savchenkov, Larisa B. Serezhkina
Summary: Using Voronoi-Dirichlet polyhedra, the features of actinide contraction in chalcogenides AnX were studied and compared to isostructural lanthanide chalcogenides LnX. It was found that there are nonlinear changes in some characteristics of AnX crystals with increasing atomic number of An, attributed to bonding 5f interactions. This crystal-chemical method can be used to evaluate the covalence of An-X and Ln-X bonds.
SOLID STATE SCIENCES
(2021)
Article
Computer Science, Interdisciplinary Applications
Kengo Nishio
Summary: The paper proposes a method for classifying bipyramidal clusters based on both the topology and chemical arrangement, as well as a method for classifying tetrahedral clusters. The article also describes how to use these methods to characterize the atomic structures of materials and provides an example of applying the methods to distinguish the structural difference between the liquid and glass states of a model alloy.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Mikaela Mary F. Pyrch, Jennifer L. Bjorklund, James M. Williams, Maguire Kasperski, Sara E. Mason, Tori Z. Forbes
Summary: In this study, the impact of hydrogen bonding networks on the vibrational modes of the uranyl cation in hexavalent uranium materials was investigated. The synthesis and structural characterization of five novel compounds revealed that slight changes in crystalline packing and hydrogen bonding networks result in modifications of the vibrational modes, as observed by infrared and Raman spectroscopy.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Fabrizio Ortu, Simon Randall, David J. Moulding, Adam W. Woodward, Andrew Kerridge, Karsten Meyer, Henry S. La Pierre, Louise S. Natrajan
Summary: This study reported the synthesis and characterization of a series of pentavalent uranyl amide complexes, and successfully obtained their emission spectra using photoluminescence techniques, providing a unique approach to characterize its electronic structure and role in biological and engineered environments.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Analytical
L. B. Serezhkina, A. V. Vologzhanina, D. S. Mitina, V. N. Serezhkin
Summary: Crystals of two new iodoacetate complexes of uranyl have been synthesized and characterized using IR spectroscopy and X-ray diffraction.
Article
Chemistry, Analytical
L. B. Serezhkina, M. S. Grigoriev, E. F. Rogaleva, V. N. Serezhkin
Summary: The synthesis, IR spectroscopic and X-ray structural studies of two crystals containing succinate ions and isonicotinic acid as ligands were conducted. The coordination type of half of the succinate ions in one structure was found to change due to the 18-electron rule in uranyl compounds. A new modification was discovered, which undergoes a reversible transformation between its gamma and beta forms at around 180 K.
Article
Crystallography
Kende Attila Beres, Zoltan Homonnay, Laura Bereczki, Zsolt Durvanger, Vladimir M. Petrusevski, Attila Farkas, Laszlo Kotai
Summary: Three octahedral iron(III) nitrate complexes with dimethylated urea ligand isomers were synthesized and characterized. The complexes were studied using single crystal X-ray diffraction, IR, Raman, and UV-Vis methods. The ligands in compounds 1 and 3 coordinate to the central Fe-III ion in an octahedral geometry and form propeller-like arrangements. The complexes exhibit helical chirality and have different hydrogen bond formations on each side of the complex cations. Compound 2 forms layers of [Fe(N,N-dimethylurea)(4)(H2O)(2)](3+) cations connected by NO3- ions, and the nitrate ions form hydrogen bonding with different characteristics.
Article
Physics, Condensed Matter
Q. Wang, H. P. Wang
Summary: The structure of Nb5Si3 was investigated through deep-learning molecular dynamic simulations. It was found that at high temperatures, the ideal structure of Nb5Si3 is distorted, mainly at the edges of Nb-centered VPs and the faces/vertices of Si-centered VPs. A cluster transformation analysis method was proposed to evaluate the stability of the ideal structure and predict possible transformations.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Crystallography
Roman Shendrik, Ekaterina Kaneva, Tatiana Radomskaya, Igor Sharygin, Alexander Marfin
Summary: The crystal-chemical, vibrational, and optical properties of microporous aluminosilicate cancrinite were investigated using various spectroscopic techniques, revealing unique structural features and color changes upon X-ray irradiation.
Article
Chemistry, Multidisciplinary
Pavel A. Pirozhkov, Andrei S. Uhanov, Anton V. Savchenkov
Summary: This study examines a method for visualizing noncovalent interactions using examples of conformational polymorphs of four organic compounds. The method plots changes in noncovalent contacts against the angle between the planes of aromatic rings, providing a visual representation of molecular conformational adjustment and crystal packing features. The studied structures represent conformational polymorphs according to the k-Phi criterion. The method discusses different types of hydrogen bonding using molecular Voronoi-Dirichlet polyhedra and shows good correlations between calculated and experimental data in various cases.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Jerzy Podobinski, Malgorzata Zimowska, Katarzyna Samson, Michal Sliwa, Jerzy Datka
Summary: The reaction of ethanol with various oxides was studied using IR spectroscopy. Ethanol reacts with surface OH groups on certain oxides to form ethoxy groups and water. The amount and types of ethoxy groups formed depend on the basicity of the oxides. Oxides with higher basicity produce more ethoxy groups, while oxides with lower basicity produce fewer ethoxy groups. The ability of oxides to oxidize the ethoxy groups and the temperature of the oxidation peak in the H-2-TPR diagram follow a similar trend, with CuO/ZrO2 showing the highest oxidation ability.
Article
Chemistry, Multidisciplinary
Eugenia Peresypkina, Berthold Stoeger, Sabrina B. Dinauer, Alexander V. Virovets
Summary: This study found that the degree of disorder between the mirrored positions of [Cp'' Fe(η(5)-P-5)] molecules in the orthorhombic Pca2(1) space group varies, ranging from 1% to 24% depending on the selected single crystal for X-ray structural determination. This unusual behavior is caused by stacking faults in adjacent layers, resulting in two polytypes. Additionally, crystals with fewer stacking faults demonstrate temperature-induced superstructural ordering.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Eugenia S. Vasileiadou, Xinyi Jiang, Mikael Kepenekian, Jacky Even, Michael C. De Siena, Vladislav V. Klepov, Daniel Friedrich, Ioannis Spanopoulos, Qing Tu, Imra S. Tajuddin, Emily A. Weiss, Mercouri G. Kanatzidis
Summary: This article introduces three new homologous series of two-dimensional lead iodide perovskites with different organic cations and discusses their structural and technological features. The different organic cations have an impact on the structure and optical properties of the material. The study reveals that the incorporation of specific organic cations leads to lattice distortions and the formation of trap states.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Inorganic & Nuclear
Sergei A. Novikov, Yimin Lu, Weiguo Zhang, P. Shiv Halasyamani, Shruti Hariyani, Jakoah Brgoch, Vladislav V. Klepov, zur Loye Hans-Conrad, Yurij Mozharivskyj
Summary: Single crystals of three new compounds were synthesized and characterized for their structures and properties. These compounds show potential applications in light conversion and red-emitting phosphors.
INORGANIC CHEMISTRY
(2022)
Article
Crystallography
A. Knyazev, N. Somov, E. Gusarova, V. N. Serezhkin, A. S. Shipilova, S. S. Knyazeva, A. Savchenkov
Summary: The crystal structures of C23H30O6·C2H5OH and C23H30O6·C3H7OH were determined by X-ray diffraction analysis, and the non-bonded interactions in the solvate crystals were analyzed using the molecular Voronoi-Dirichlet polyhedra method. The solvates were found to be isostructural, with a slight increase in the fraction of intermolecular H/H contacts in the isopropanol solvate.
JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
(2023)
Article
Chemistry, Multidisciplinary
Anna A. Berseneva, Vladislav V. Klepov, Koushik Pal, Kelly Seeley, Daniel Koury, Joseph Schaeperkoetter, Joshua T. Wright, Scott T. Misture, Mercouri G. Kanatzidis, Chris Wolverton, Artem Gelis, Hans-Conrad zur Loye
Summary: The behavior of 5f electrons in soft ligand environments makes actinides, and especially transuranium chalcogenides, interesting materials for fundamental studies. However, synthesizing actinide chalcogenides using non-metallic reagents is challenging due to the affinity of actinides for oxygen. This study successfully synthesized transuranium sulfides NaCuNpS3 and NaCuUS3 using the boron chalcogen mixture method, and investigated their structures, hydration processes, and electronic properties.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Biochemistry & Molecular Biology
Vladimir S. S. Mironov, Eugenia V. V. Peresypkina, Kira E. E. Vostrikova
Summary: Two novel 1D heterobimetallic compounds {[Mn-III(SB2+)M-III(CN)(6)]center dot 4H(2)O}(n) based on cyanidometallates [Os-III(CN)(6)](3-) and [Ru-III(CN)(6)](3-) were synthesized and characterized, showing single-chain magnet behavior.
Article
Materials Science, Multidisciplinary
Lei Pan, Indra Raj Pandey, Antonino Miceli, Vladislav V. Klepov, Duck Young Chung, Mercouri G. Kanatzidis
Summary: A perovskite CsPbBr3 single-crystal detector capable of operating at high X-ray fluxes is reported. The detector shows good performance in terms of gamma-ray energy resolution, dark current, photocurrent linearity, and reproducibility at different X-ray energy levels. It is anticipated that CsPbBr3 detectors will have wide application in high-flux X-ray detection.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Vladislav V. Klepov, Michael C. De Siena, Indra R. Pandey, Lei Pan, Khasim Saheb Bayikadi, Serkan Butun, Duck Young Chung, Mercouri G. Kanatzidis
Summary: The practical application of laser scribing in electrode patterning on perovskite CsPbBr3 detectors is explored. The experimental results show that laser scribing can achieve high-quality patterns with minimal damage to the crystal and low interpixel cross-talk. The energy resolution in gamma-ray spectra is up to 6.1% at 122 keV.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Lei Pan, Zhifu Liu, Claire Welton, Vladislav V. Klepov, John A. Peters, Michael C. De Siena, Alessandro Benadia, Indra Pandey, Antonino Miceli, Duck Young Chung, G. N. Manjunatha Reddy, Bruce W. Wessels, Mercouri G. Kanatzidis
Summary: A solution-grown all-inorganic perovskite CsPbBr3 single-crystal semiconductor detector capable of operating under extremely intense X-rays is reported. The detector exhibits high sensitivity, low detection limit, excellent photocurrent linearity, and reproducibility.
ADVANCED MATERIALS
(2023)
Article
Physics, Applied
Zhifu Liu, John A. Peters, Lei Pan, Vladislav Klepov, Michael De Siena, Alessandro Benadia, Duck Young Chung, Mercouri G. Kanatzidis, Bruce W. Wessels
Summary: Recently, the focus has been on developing x-ray and gamma ray detectors with large volume and high energy resolution that can operate at room temperature. To achieve this, it is necessary to increase the carrier mobility-lifetime product and minimize the concentration of electronic trap states. Thorough measurements and comparisons were conducted on CsPbBr3 halide perovskite single crystals to understand their origins and trap parameters. The results showed that crystals with trap concentrations below 1 x 10(14) cm(-3) exhibited appreciable detector performance.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Eugenia S. Vasileiadou, Imra S. Tajuddin, Michael C. De Siena, Vladislav V. Klepov, Mikael Kepenekian, George Volonakis, Jacky Even, Lukasz Wojtas, Ioannis Spanopoulos, Xiuquan Zhou, Abishek K. Iyer, Julie L. Fenton, William R. Dichtel, Mercouri G. Kanatzidis
Summary: A new family of 3D cubic hybrid metal halides has been reported, which exhibits luminescent properties. The materials are synthesized through a one-step solvothermal reaction and an in situ N-alkylation process. The structure of the materials consists of unprecedented [Pb11X31]^9- one-dimensional chains embedded with [T-Et-6]^3+ cations, resulting in weak broad emission centered at 660nm observed at 78K.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Sergei A. Novikov, James Casey, Hope A. Long, Joshua C. Bledsoe, Jason J. Locklin, Vladislav V. Klepov
Summary: The physical properties of copper chalcogenides are influenced by the covalent nature of Cu-S bonds. The oxidation states of Cu and S/Se in these compounds are still debated. Recent studies on covellite CuS showed strong hybridization and almost equal distribution of electron deficiency on Cu1+ and S2- ions. This article reports the synthesis of a new compound NaCu4S3 and its metallic properties and magnetic behavior.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Materials Science, Multidisciplinary
Joshua Bledsoe, Grant Crane, Jessica Drewke, James Casey, Vladislav Klepov, Jason Locklin
Summary: A nicotinic acid concentration of 2 w/w% was found to be the optimal concentration for achieving the best nucleation performance in a poly(hydroxy-butyrate-co-hydroxy-hexanoate) copolymer, resulting in rapid recrystallization and the formation of highly active crystals.
ACS APPLIED POLYMER MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Anna A. Berseneva, Vladislav V. Klepov, Hunter B. Tisdale, Hans-Conrad zur Loye
Summary: Two polytypic heterolayered salt-inclusion chalcogenides, o-[Na2Cl]GaQ(2) and t-[Na2Cl]GaQ(2), were synthesized via a NaCl/NaI flux-assisted method in the Na-Ga-Q (Q = S and Se) system. In the Na-Ga-Se system, the use of NaBr/NaI flux did not produce salt-inclusion phases, but resulted in the formation of Na2GaSe3 and Na4Ga2Se5 phases instead. The thermal and electronic properties of [Na2Cl]GaS2 materials were investigated, and the heterolayered [Na2Cl]GaS2 single crystals were tested as a sorbent for UO22+ uptake.
Article
Chemistry, Multidisciplinary
Eugenia Peresypkina, Berthold Stoeger, Alexander Virovets
Summary: A solid-to-solid transformation accompanied by a unit cell change and the vanishing of crystallographic disorder was observed for a Ta-based peanut-shaped supramolecule crystal under X-rays.
Article
Chemistry, Inorganic & Nuclear
Masoume Malmir, Majid M. Heravi, Zahra Yekke-Ghasemi, Masoud Mirzaei
Summary: In this study, a tri-component composite consisting of Fe3O4 nanoparticles, Keggin-type polyoxometalate, and graphene oxide was prepared and investigated as a catalyst for the oxidation of sulfides to sulfoxides. The catalyst showed excellent stability, high yields, and recyclability, making it a promising choice for organic-inorganic hybrid catalytic reactions conducted under mild conditions.
Article
Chemistry, Inorganic & Nuclear
Samuel D. Juarez-Escamilla, Sriloy Dey, Bruno Donnadieu, T. Keith Hollis
Summary: In this study, a bidentate Mo complex was synthesized using metalation and transmetalation methodology. The synthesis was optimized to achieve a high yield. The crystal structure of the bidentate complex was determined. Additionally, alternative forms of ligands were discovered in the reaction.
Article
Chemistry, Inorganic & Nuclear
Mohamed H. Abdel-Rhman, Ghada Samir, Mostafa A. Hussien, Nasser M. Hosny
Summary: This study investigated the dissolution performance of hydrazine carbonate solution on zirconium dibutyl phosphate (Zr-DBP), and found that hydrazine carbonate solution could promote the dissolution of Zr-DBP. The effects of dissolution temperature and hydrogen peroxide concentration on the dissolution efficiency were also explored, and the corrosion effect on stainless steel by hydrazine carbonate solution was studied.
Article
Chemistry, Inorganic & Nuclear
Qiaofang Fu, Fangyu Tan, Wu Ying
Summary: This study successfully prepared vermiculite/g-C3N4/TiO2 composites and found that under specific conditions, the composites exhibited excellent degradation effects, with a high degradation rate for methylene blue. Additionally, the composites were able to enhance surface area, reduce carrier loading rate, improve light energy utilization, and enhance durability.
Article
Chemistry, Inorganic & Nuclear
Annabelle G. W. Hodson, Robert T. Mason
Summary: Functionalised polystyrene resins have been found to be efficient catalysts in the synthesis of specific complexes, with the conversion rate controlled by the polymer structure. The addition of amines or amino acids can further yield substituted 13-butadienyl complexes, which have been analyzed by NMR.
Article
Chemistry, Inorganic & Nuclear
C. Kavitha, S. Anbarasan, P. Subramaniam
Summary: The sulfoxidation of PMAAs by the oxo(salen)chromium(V) complex in aqueous acetonitrile medium was studied. The rate of the reaction is influenced by the polarity of the medium and the substituents on PMAA, with electron donating substituents accelerating the reaction and electron withdrawing substituents retarding the reaction.
Article
Chemistry, Inorganic & Nuclear
Qiang-Qiang Liu, Mithun Kumar Ghosh, Shu-Lan Cai, Xiao-Hong Liu, Lu Lu, Mohd. Muddassir, Tanmay Kumar Ghorai, Jun Wang
Summary: Three newly developed coordination polymers (CPs) with semiconducting properties were synthesized using hydrothermal methods. These CPs exhibit superior photocatalytic activity and can degrade organic pollutants effectively.
Article
Chemistry, Inorganic & Nuclear
Mehrnaz Aliahmadi, Ali Nemati Kharat, Jan Janczak
Summary: This study proposes a method for synthesizing allyl alcohol using cost-effective and renewable bio-resource glycerol. By utilizing catalysts, alcohol as a solvent, and a reducing agent, allyl alcohol with an efficiency of 100% was obtained. The structures of the newly synthesized complexes were determined using X-ray single crystallography.
Article
Chemistry, Inorganic & Nuclear
Ji-Yan Gao, Nan Zhang, Dong-Sheng Huang, Xiang-Rong Liu, Zai-Wen Yang, Shun-Sheng Zhao
Summary: Two new transition metal complexes I and II were synthesized and characterized. The complexes exhibited strong thermal stabilities and showed effective binding to CT-DNA and BSA. Complex II exhibited stronger inhibition activity against P. aeruginosa than gentamicin sulfate. These complexes have potential applications in drug research.
Article
Chemistry, Inorganic & Nuclear
Rishabh Ujjval, Hilal Ahmad Khan, Chinnappan Sivasankar, Natesan Thirupathi
Summary: In this study, a rigid 2-aminobenzimidazole type guanidine and its platinum complexes were synthesized through a series of reactions and characterized by various physical and chemical methods. The reaction mechanism was also explained through DFT calculations.
Article
Chemistry, Inorganic & Nuclear
Marcelo Carpes Nunes, Thais Zaboenco, Vinicius Kemper Melara, Gabriel Barros Baptistella, Andre Luiz Barboza Formiga, Andersson Barison, Fabio Souza Nunes
Summary: A new luminescent molecular thermometer has been developed, which uses the spin-crossover equilibrium of a nickelcyclen derivative to measure temperature. The sensor shows high sensitivity and accuracy.
Article
Chemistry, Inorganic & Nuclear
Yuyu Shan, Zhenqin Zhao, Xia Zhang, Zhan Wu, Xiu-Ling Li
Summary: In this study, a new bridging ligand was synthesized through refluxing, and two mononuclear Cu(I) complexes and two trinuclear Cu(I)-Eu(III) complexes were obtained through self-assembly. The Cu(I) antenna chromophores successfully transferred energy to the Eu(III) centers, achieving sensitized Eu(III) luminescence.
Article
Chemistry, Inorganic & Nuclear
Gabriela Sanchez-Lecuona, Mayra C. Vazquez-Nunez, Bruno Donnadieu, Miguel A. Munoz-Hernandez, Virginia Montiel-Palma
Summary: The reaction of RuHCl(PPh3)3 with GaMe3 has been studied and the obtained complexes were analyzed in detail. The results indicate the formation of a Ru-Ga bond, suggesting the generation of an in situ formed ambiphilic phosphinogallyl ligand. This is of significance for understanding the interaction between metal-halogen bonds and metal-small molecule bonds.
Article
Chemistry, Inorganic & Nuclear
Sevil Sener, Nursel Acar, Fatih Dumludag
Summary: The synthesis, characterization, spectroscopic and bonding features of a new Co (II) phthalocyanine compound containing two thiocarbohydrazone groups were explained. The compound showed semiconductor properties and potential as a temperature sensor.
Article
Chemistry, Inorganic & Nuclear
Ledja B. O. Davi, Aryanna S. P. N. Costa, Mariana S. Silva, Adriana S. Ribeiro, Cintya D. A. E. S. Barbosa, Julio C. S. Da Silva, Dimas J. P. Lima, Daniela S. Anunciacao
Summary: In this study, a dansyl derivative sensor called o-PDDS was prepared and used for the detection of Al3+ ions in water. The o-PDDS sensor exhibited high sensitivity and linear response towards Al3+ ions. Experimental and computational studies confirmed a 1:1 stoichiometry ratio between o-PDDS and Al3+ ions. Real sample analysis demonstrated the selectivity and detection performance of the sensor, indicating its potential for field use.
