Article
Chemistry, Analytical
Dongsen Zheng, Jianzhong Wang, Yingxian Duo, Zhuqing Fang, Chuang Yu, Meizhuang Qiao, Jiping Liu
Summary: This paper focuses on the pyrolysis behavior of 5-amino-1 H-tetrazole (5AT) and investigates the catalytic effects of nitrocellulose (NC) and potassium nitrate (KNO3) on the thermal decomposition mechanism and kinetics behavior of 5AT. The results suggest that adding NC simplifies the degradation process of 5AT and KNO3 decreases the activation energy and changes the reaction model. These findings provide valuable guidance for improving the design of environmentally friendly pyrotechnics.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2022)
Article
Chemistry, Multidisciplinary
Yuri Saito, Jun Kikuchi, Chen Wang, Naohiko Yoshikai
Summary: We report the design and development of Co/Al and Co/Mg bimetallic catalysts supported by a phosphine/secondary phosphine oxide (PSPO) bifunctional ligand for the selective C-H alkenylation of nitrogen-containing heteroarenes with alkynes. These catalysts enable the alkenylation of pyridine, pyridone, and imidazo[1,2-a]pyridine derivatives at the C-H site proximal to the Lewis basic nitrogen or oxygen atom, with a selectivity profile distinct from previously developed cobalt-diphosphine/aluminum catalyst. The alkenylated products were obtained in moderate to good yields using various heterocycles and differently substituted internal alkynes. Kinetic isotope effect experiments suggest the irreversibility of the C-H activation step, the relevance of which to the rate-limiting step depends on the reaction conditions. Density functional theory calculations indicate that ligand-to-ligand hydrogen transfer is the common mechanism of C-H activation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Environmental Sciences
Shanshan Zhong, Zhelun Xu, Youli Yu, Huiyuan Cheng, Mei Wei, Shu Wang, Daolin Du, Congyan Wang
Summary: This study examined the co-decomposition process of two Asteraceae IPS (Solidago canadensis L. and Bidens pilosa L.) under diversified acid deposition. The results showed that acid deposition at higher acidity accelerated the decomposition rate of litter and weakened antagonistic responses during co-decomposition.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2022)
Article
Chemistry, Physical
David L. Molina, Maki Inagaki, Emiko Kazuma, Yousoo Kim, Michael Trenary
Summary: Reflection absorption infrared spectroscopy and temperature-programmed desorption experiments were carried out to investigate the properties of Pt/Cu(111) surfaces. Pt coverage on Cu(111) was varied from multilayer to 0.23 monolayer. As the Pt coverage decreased, isolated Pt atoms and Pt islands were observed, indicating the presence of Pt atoms embedded in the Cu(111) surface. Low coverages of Pt at different temperatures formed single atom alloys (SAAs) with surface Pt only present as isolated atoms replacing Cu atoms in the topmost atomic layer. Adsorption of CO on the Pt atoms of the SAAs led to red-shifted C-O stretch peaks compared to CO on Pt(111), indicating how nearby Cu atoms alter the Pt-CO bonding.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Carlos Bornes, Michael Fischer, Jeffrey A. Amelse, Carlos F. G. C. Geraldes, Joao Rocha, Luis Mafra
Summary: The study investigates the interaction mechanisms of the probe molecule trimethylphosphine oxide (TMPO) confined within HZSM-5 molecular-sized voids in zeolites, leading to a new understanding of acid properties. DFT and AIMD computations reveal the significant impact of framework aluminum atom siting on H-1 and P-31 NMR chemical shifts in solid acid catalysts. The findings challenge the current interpretation of NMR spectra and raise concerns about the use of probe molecules for studying acid sites in zeolites.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Lin Lin, Xue-jun Zhang, Xinyu Xu, Yue Zhao, Zhuangzhi Shi
Summary: This study reports a modular assembly method for diverse phosphine-amide ligands, using ruthenium-catalyzed C-H activation of phosphines with isocyanate directed by phosphorus(III) atoms. The method enables efficient and selective synthesis of various phosphine-amide ligands, some of which show excellent efficiency for asymmetric catalysis.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Mwadham M. Kabanda, Indra Bahadur
Summary: A theoretical study investigated the solute-solvent interactions between 1-ethyl-3methyl-imidazolium ([EMIM]+) dicyanamide ([DCA]-) ionic liquid (IL) and traditional molecular solvents (water, methanol, and chloroform). The study revealed strong interactions between the IL and co-solvents at nearly all possible interaction sites, with polar solvents showing stronger interactions compared to nonpolar solvents.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Organic
Bholanath Garai, Molla Rahamat Ali, Rajib Mandal, Basker Sundararaju
Summary: This study demonstrates the C(8)-selective nucleophilic cascade cyclization of quinoline N-oxide with easily derived 1,6-enyne from phenol derivatives. Various quinoline N-oxide and alkynes are found to be suitable for producing a library of quinoline N-oxide tethered cis-hydrobenzofurans with high yields and excellent functional group tolerance. The utility of the protocol has been achieved through post-synthetic modification of the cyclized product. Mechanistic studies reveal a base-assisted internal electrophilic-type substitution (BIES)-type pathway for C-H bond activation, and electrospray ionization mass spectrometry (ESI-MS) analysis confirms the formation of a key five-membered cobaltacycle.
Article
Chemistry, Organic
Bholanath Garai, Molla Rahamat Ali, Rajib Mandal, Basker Sundararaju
Summary: This study demonstrates the C(8)-selective nucleophilic cascade cyclization of quinoline N-oxide with easily derived 1,6-enyne from phenol derivatives. Various quinoline N-oxide and alkynes are suitable for producing a library of quinoline N-oxide tethered cishydrobenzofurans with high yields and excellent functional group tolerance. The protocol's utility is achieved through post-synthetic modification of the cyclized product. Mechanistic studies suggest a base-assisted internal electrophilic-type substitution (BIES)-type pathway for C-H bond activation, and electrospray ionization mass spectrometry (ESI-MS) analysis confirms the formation of a key five-membered cobaltacycle.
Review
Biochemistry & Molecular Biology
Ryszard B. Nazarski
Summary: This article critically discusses the commonly used method of referencing NMR spectra to residual signals of TMS-free deuterated organic solvents. The 'best' d(X) values for these solvents are recommended based on the most reliable data. The drawbacks of Method A and alternative methods are discussed, and potential errors that can occur when applying Method A improperly are considered.
Article
Chemistry, Physical
Licheng Miao, Renheng Wang, Wenli Xin, Lei Zhang, Yaheng Geng, Huiling Peng, Zichao Yan, Dongting Jiang, Zhengfang Qian, Zhiqiang Zhu
Summary: This study designs a three-functional ether-based co-solvent to improve the stability of aqueous Zn batteries by decreasing the reactivity of water. The results show that ether co-solvents can reduce the number of coordinated water molecules, interrupt the hydrogen-bonding networks of water, and isolate water adsorption on Zn anodes, thereby reducing water decomposition and stabilizing Zn anodes. Moreover, incorporating multiple ether groups in the ether molecular skeleton intensifies this synergistic effect.
ENERGY STORAGE MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
Vinicius Martins, Bryan E. G. Lucier, Zhiqang Liu, Heng Liang, Anmin Zheng, Victor V. Terskikh, Wanli Zhang, Bligh E. Desveaux, Yining Huang
Summary: One- and two-dimensional NMR experiments and computational methods were used to investigate the adsorption locations, dynamics, and interactions of CO2 and H2O in the ultramicroporous ZnAtzOx MOF. This experimental methodology can be applied to explore humid carbon capture and storage applications in other MOFs.
INORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Cheng-Yu Chen, Woonghee Lee, Paul A. Renhowe, Joon Jung, William R. Montfort
Summary: The Heme-nitric oxide/oxygen binding (H-NOX) domains play a crucial role in signal transduction in prokaryotic and eukaryotic organisms. In higher animals, soluble guanylyl cyclase (sGC) binds nitric oxide with an H-NOX domain to regulate various physiological processes, including vascular tone, wound healing, and memory formation. The binding of stimulator compounds to sGC involves a binding pocket near the interface between H-NOX and coiled-coil domains, leading to conformational changes and closure of the binding pocket.
Article
Biochemical Research Methods
Mengni Cui, Alessia Trimigno, Violetta Aru, Morten A. Rasmussen, Bekzod Khakimov, Soren Balling Engelsen
Summary: The study found that the concentrations of fecal metabolites in humans are closely related to age, with higher levels of short-chain fatty acids in the 18-year-old group and higher levels of amino acids in the elderly. Sex differences were mainly manifested in higher concentrations of fatty acids in males. Additionally, dietary intake also affected the concentrations of metabolites.
JOURNAL OF PROTEOME RESEARCH
(2021)
Article
Chemistry, Physical
Aritro Sinha Roy, Madhur Srivastava
Summary: Analysis of small molecules is crucial in various fields, but current challenges hinder accurate identification of individual molecules in mixtures. This study presents a novel NMR spectroscopy method that enables reliable analysis of small molecule mixtures.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Polymer Science
Iryna Protsak, Volodymyr Gun'ko, Yevhenii Morozov, Ian M. Henderson, Dong Zhang, Zhang Yinjun, Volodymyr Turov
Summary: This study investigated the cleavage of siloxane bonds in polydimethylsiloxane using a mixture of dimethyl carbonate and tris(pentafluorophenyl)borane, finding that the cleavage can be achieved under mild conditions. The addition of tris(pentafluorophenyl)borane enhanced the depolymerization process, showing potential for silicone recycling and production of new OS polymers. Computational calculations revealed the mechanism behind the cleavage reaction, suggesting stable complexes formation between DMC molecules and B(C6F5)(3).
Article
Nanoscience & Nanotechnology
Alla G. Dyachenko, Olena V. Ischenko, Olena V. Goncharuk, Mykola V. Borysenko, Olexandr V. Mischanchuk, Volodymyr M. Gun'ko, Dariusz Sternik, Vladyslav V. Lisnyak
Summary: Four different catalysts were prepared for CO2 methanation, with Ni(5)Co(5)/SiO2 and Ni(2)Co(8)/SiO2 showing excellent catalytic activity and high methane yield. The methanation reaction was found to pass through the formation of O-containing intermediates bound to the active Ni-Co and nanosilica sites, as revealed by thermo-programmed desorption mass spectroscopy.
APPLIED NANOSCIENCE
(2022)
Article
Chemistry, Physical
Vladimir M. Gun'ko
Summary: The characteristics calculated using quantum chemical methods can be attributed to local electronic structures of individual atoms in complex systems. Average values may not be accurate due to variations in atomic characteristics. The study aims to utilize distribution functions of atomic charges, chemical shifts, and molecular orbital energies as simple tools for analyzing complex systems.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Physical
Vladimir V. Turov, Vladimir M. Gun'ko, Tetyana Krupska, Mykola Borysenko, Mykola T. Kartel
Summary: The study explores the effects of hydrophobization on nanosilica properties and the possibility of preparing hydrophilic samples by adding water and mechanical treatment. It was found that the density of the samples increases at specific water content, and the interaction energy between water and nanoparticles shows a non-monotonic relationship.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Article
Polymer Science
Volodymyr M. Gun'ko
Summary: The article discusses how to extract quantitative information from experimental data for complex materials characterization, using various methods such as X-ray scattering, thermoporometry, and spectroscopy. It is important to use appropriate physicomathematical models and computational programs to accurately describe the material properties. The most accurate characterization of complex materials is achieved by using multiple complemented methods simultaneously to enhance the understanding of material behavior.
Article
Chemistry, Physical
Vladimir V. Turov, Vladimir M. Gun'ko, Tetyana Krupska, Mykola Borysenko, Magdalina D. Tsapko, Nataliia Guzenko, Mykola T. Kartel
Summary: This study investigates the improved methane adsorption conditions provided by the nanoparticle/aggregate/agglomerate structure, texture, and surface characteristics of hydrophobic nanosilica AM1 treated with arginine and water. Characterization methods such as adsorption, desorption, microscopy, spectroscopy, XRD, SAXS, and quantum chemistry were used. The presence of bound water in wetted composites enhances nanoporosity and facilitates methane adsorption up to 7.3-4.9 wt% at 199-283 K.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Chemistry, Physical
Volodymyr V. Turov, Tetyana V. Krupska, Nataliia V. Guzenko, Mykola V. Borysenko, Yury M. Nychiporuk, Volodymyr M. Gun'ko
Summary: This study investigates the influence of hierarchical nanoparticle/aggregate/agglomerate structure, texture, and surface characteristics of hydrophobic nanosilica AM1 stirred with a small amount of water on the behaviors of weakly and strongly associated waters. The results show significant reorganization of the interfacial water forming clusters and domains differently affected by various co-adsorbates. The findings provide insights into the quantitative analysis of weakly and strongly associated waters affected by different co-adsorbates.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Environmental Sciences
Mariia Galaburda, Alicja Bosacka, Dariusz Sternik, Viktor Bogatyrov, Olena Oranska, Volodymyr Gun'ko, Anna Derylo-Marczewska
Summary: In this study, novel hybrid carbon-mineral materials were synthesized and their adsorption efficiency in wastewater treatment was investigated. The results showed that the materials exhibited good adsorption performance and differentiated selectivity towards different organic compounds. These findings demonstrate the potential of biochars as materials for water and wastewater remediation.
Article
Chemistry, Physical
V. M. Gun'ko
Summary: Complex fumed nanooxides SiO2/Al2O3, SiO2/TiO2, and Al2O3 /SiO2/TiO2 were studied and found that the interior and surface contents of alumina in SA and AST are nonmonotonic functions of total Al2O3 content, while the titania in ST and AST is not affected. This is due to the difference in precursor reactivity of Al2Cl6 and SiCl4 vapor compared to TiCl4 and SiCl4 vapor. Additionally, titania tends to form cores while silica forms NPNP shells.
Article
Environmental Sciences
Mariia Galaburda, Alicja Bosacka, Dariusz Sternik, Olena Oranska, Mykola Borysenko, Volodymyr Gun'ko, Anna Derylo-Marczewska
Summary: Magnetosensitive biochars were prepared by mechanochemical ball-milling of lignin and blast furnace dust, followed by pyrolysis. The materials were characterized using various techniques, and the adsorption studies showed their potential in water remediation.
Article
Chemistry, Physical
Yu. V. Yavorskyi, A. B. Hrubiak, Ya. V. Zaulychnyy, M. V. Karpets, V. V. Moklyak, V. M. Gun'ko, O. I. Dudka
Summary: This study investigates the relationship between the electrochemical properties and grinding duration of mixed nanosilica and nanoalumina powders. It explores the impact of structural and morphological changes on the electrochemical characteristics of the nanocomposite powder. The study utilizes techniques such as scanning electron spectroscopy, X-ray diffraction analysis, and ultra-soft X-ray emission spectroscopy to analyze the structural and morphological characteristics.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Volodymyr M. Gun'ko, Volodymyr V. Turov, Tetyana Krupska, Mykola Borysenko
Summary: This study investigates the temperature and interfacial behaviors of concentrated alkali solutions under confined space effects. The findings illustrate that the characteristics of bound water and water/NaOH clusters strongly depend on the hydrophilicity/hydrophobicity of nanosilicas, dispersion media, and the deposition sequence of NaOH and water.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Victoria Paientko, Olena I. Oranska, Volodymyr M. Gun'ko, Ewa Skwarek
Summary: To improve the properties of rose clay composites, mechanical treatment was used to prepare nanostructured composites with natural and synthetic nanomaterials. Various characterization methods were employed to analyze the materials. The composites showed enhanced release of bioactive substances and demonstrated potential for cosmetic applications.
Article
Chemistry, Multidisciplinary
Mirtemir Kurbanov, Lyudmyla Andriyko, Jamshid Panjiev, Sardor Tulaganov, Volodymyr Gun'ko, Andrii Marynin, Stanislaw Pikus
Summary: A new pilot plant equipment has been developed that utilizes the physical effects of sublimation and desublimation for processing silicon-containing raw materials. By using this equipment, amorphous silicon dioxide and iron oxide can be separated from metallurgical waste, resulting in a collective concentrate of valuable components.
JOURNAL OF NANOPARTICLE RESEARCH
(2023)
Article
Nanoscience & Nanotechnology
T. Krupskaya, V. M. Gun'ko, L. S. Andriyko, N. Yelahina, V. V. Turov
Summary: The study showed that in hydrated powders, water fills the interparticle voids of nanosilica in the form of submicron clusters, with interfacial energy directly proportional to added water. At high water concentrations, water structures spontaneously increase in size, accompanied by a sharp decrease in interfacial energy. Aqueous suspensions of AM-1 easily mix with chloroform, forming stable suspensions, and methyl silica suspensions exhibit high thixotropic properties depending on applied mechanical loads.
PHYSICS AND CHEMISTRY OF SOLID STATE
(2021)
