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Chemistry 2021 Apr 14. Epub 2021 Apr 14.

Heinrich-Heine-Universitat Dusseldorf, Institute of Organic Chemistry and Macromolecular Chemistry, Universitätsstraße 1, 26.33.U1.R38, 40225, Düsseldorf, GERMANY.

To create innovative materials, efficient control and engineering of pore sizes and their characteristics, crystallinity and stability is required. Eight hybrid Tri 4 Di 6 imine cages with a tuneable degree of fluorination and one fully fluorinated Tri 4 Di 6 imine cage are investigated. Although the fluorinated and the non-fluorinated building blocks used herein differ vastly in reactivity, we are able to gain control over the outcome of the self-assembly process, by carefully controlling the feed ratio. Read More

Sci Rep 2021 Apr 12;11(1):7874. Epub 2021 Apr 12.

Department of Physics, Khalifa University, Abu Dhabi, UAE.

[Formula: see text] is the first successfully synthesized salt that has a polymeric nitrogen moeity ([Formula: see text]). Although 12 other [Formula: see text] salts followed, with [Formula: see text] and [Formula: see text] being the most stable, the crystal structure of [Formula: see text] remains unknown. Currently, it is impossible to experimentally determine the structures of [Formula: see text] due to its marginal stability and explosive nature. Read More

ACS Appl Mater Interfaces 2021 Apr 12. Epub 2021 Apr 12.

Department of Materials Science and Engineering, Nanchang University, 999 Xuefu Avenue, Nanchang 330031, China.

Organic-inorganic hybrid perovskite solar cells (PSCs) have emerged as a promising candidate for next-generation solar cells. However, the limited stability of PSCs hampers their practical applications. In this work, for the first time, a functionalized π-conjugated ionic liquid crystal (ILC), 4'-(,,-trimethyl ammonium bromide hexyloxy)-4-cyanobiphenyl (6CNBP-N), is developed as a novel chemical additive to obtain CHNHPbI (MAPbI) PSCs with high efficiency and excellent moisture stability. Read More

Acta Crystallogr B Struct Sci Cryst Eng Mater 2021 Apr 18;77(Pt 2):266-274. Epub 2021 Mar 18.

Institut Laue-Langevin, 71 Avenue des Martyrs, Grenoble 38042, France.

Crystals of Cs(SO)(HPO) belong to the family of alkali metal acid salts that show a high protonic conductivity at relatively low temperatures. Such properties make superprotonic crystals an excellent choice for the study of the influence of the hydrogen subsystem on the physicochemical properties and promising materials for energy-efficient technologies. Single crystals of Cs(SO)(HPO) were studied by neutron diffraction methods, optical polarization microscopy, scanning electron microscopy and energy-dispersive X-ray spectroscopy. Read More

Acta Crystallogr B Struct Sci Cryst Eng Mater 2021 Apr 17;77(Pt 2):249-259. Epub 2021 Mar 17.

School of Environment and Safety Engineering, Jiangsu University, Zhenjiang, 212013, People's Republic of China.

Single crystals of (E)-N'-(4-isopropylbenzylidene)isonicotinohydrazide monohydrate (IBIHM) were grown from ethanol by the slow evaporation from solution growth technique at room temperature. The structure was elucidated by single-crystal X-ray diffraction analysis and crystallized in the orthorhombic system with noncentrosymmetric space group P222. Optical studies reveal that the absorption was minimum in the visible region and the band-gap energy was estimated using the Kubelka-Munk algorithm. Read More

Acta Crystallogr B Struct Sci Cryst Eng Mater 2021 Apr 27;77(Pt 2):205-210. Epub 2021 Feb 27.

Department of Materials Chemistry, Adam Mickiewicz University, Uniwersytetu Poznańskiego 8, Poznań, 61-614, Poland.

Easy crystallization distinguishes xylitol from other sugars, which usually condense into a syrup from aqueous solution. Although two polymorphs, i.e. Read More

ACS Infect Dis 2021 Apr 12. Epub 2021 Apr 12.

Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201002, India.

Here we have described a systematic structure activity relationship (SAR) of a set of compounds inspired from cladosporin, a tool compound that targets parasite () lysyl tRNA synthetase (KRS). Four sets of analogues, synthesized based on point changes in the chemical scaffold of cladosporin and other logical modifications and hybridizations, were assessed using high throughput enzymatic and parasitic assays along with pharmacokinetics. Co-crystallization of the most potent compound in our series () with KRS revealed its structural basis of enzymatic binding and potency. Read More

Acc Chem Res 2021 Apr 12. Epub 2021 Apr 12.

Department of Chemical Engineering, University of California, Davis, California 95616, United States.

ConspectusMetal-organic frameworks (MOFs) are a huge, rapidly growing class of crystalline, porous materials that consist of inorganic nodes linked by organic struts. Offering the advantages of thermal stability combined with high densities of accessible reactive sites, some MOFs are good candidate materials for applications in catalysis and separations. Such MOFs include those with nodes that are metal oxide clusters (e. Read More

ACS Omega 2021 Apr 25;6(13):9204-9212. Epub 2021 Mar 25.

School of Science and Technology, Georgia Gwinnett College, 1000 University Center Lane, Lawrenceville, Georgia 30043, United States.

As part of local sustainability efforts, biodiesel was synthesized via transesterification using a deep eutectic solvent (DES) without further washing from on-campus, dining facility waste cooking oil and grease. Before moving forward with repurposing used DES as a solvent in chemistry teaching labs, we determined the suitability of the biodiesel as an alternative fuel blended with diesel to power campus utility vehicles. Biodiesel components were characterized by gas chromatography-mass spectrometry (GC-MS), Fourier transform infrared spectroscopy (FTIR), nuclear magnetic resonance spectroscopy (H NMR), viscometer, differential scanning calorimetry (DSC), and evolved gas analysis during pyrolysis with a thermogravimetric analyzer coupled with FTIR (TGA-FTIR). Read More

Bioimpacts 2021 24;11(2):119-127. Epub 2020 Mar 24.

Department of Biotechnology, M S Ramaiah Institute of Technology, Bangalore, Karnataka, India.

The present study attempts to identify potential targets of for novel inhibitors from therapeutic herb, mango ginger ( Roxb.). Crystal structure of all the selected drug targets obtained from Protein Data Bank (PDB) were subjected to molecular docking against a total of 130 compounds (found to have biological activity against ) were retrieved from public databases. Read More

J Phys Chem C Nanomater Interfaces 2021 Feb 10;125(7):4211-4222. Epub 2021 Feb 10.

Department of Chemistry, School of Natural Sciences, University of Manchester, Manchester M13 9PL, United Kingdom.

Two-dimensional (2D) MoS is a promising material for future electronic and optoelectronic applications. 2D MoS devices have been shown to perform reliably under irradiation conditions relevant for a low Earth orbit. However, a systematic investigation of the stability of 2D MoS crystals under high-dose gamma irradiation is still missing. Read More

Iran J Pharm Res 2020 ;19(4):19-34

Pharmaceutical Sciences Research Center, Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran.

With a facile solvothermal technique, synthesis and application of FeO@PPy-Cucomposite microspheres in the carbon ionic liquid matrix have been reported as highly sensitive sensors for voltammetric determination of Carbamazepine (CBZ). The morphology, crystal phase, and structure of synthesized nanocomposite were confirmed by routine methods, such as transmission electron microscopy (TEM), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), Fourier translation infrared spectroscopy (FT-IR), thermal gravimetric analysis (TGA), and inductively coupled plasma atomic emission spectroscopy (ICP-AES). Under the optimized conditions, differential pulse voltammetric (DPV) peak current was proportional to the CBZ concentration in the range of 0. Read More

FEBS Open Bio 2021 Apr 10. Epub 2021 Apr 10.

Life Science Research Center, Faculty of Medicine, Kagawa University, 1750-1 Ikenobe, Miki-cho, Kita-gun Kagawa, 761-0793, Japan.

D-allulose has potential as a low calorie sweetener which can suppress fat accumulation. Several enzymes capable of D-allulose production have been isolated, including D-tagatose 3-epimerases. Here, we report the isolation of a novel protein from Methylomonas sp. Read More

Appl Environ Microbiol 2021 Apr 9. Epub 2021 Apr 9.

State Key Laboratory of Food Science and Technology, Jiangnan University, 1800 Lihu Avenue, Wuxi, 214122, China

The disproportionation activity of cyclodextrin glucosyltransferase (CGTase, EC 2.4.1. Read More

Inorg Chem 2021 Apr 9. Epub 2021 Apr 9.

Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, United States.

Electronic doping of transition-metal oxides (TMOs) is typically accomplished through the synthesis of nonstoichiometric oxide compositions and the subsequent ionization of intrinsic lattice defects. As a result, ambipolar doping of wide-band-gap TMOs is difficult to achieve because the formation energies and stabilities of vacancy and interstitial defects vary widely as a function of the oxide composition and crystal structure. The facile formation of lattice defects for one carrier type is frequently paired with the high-energy and unstable generation of defects required for the opposite carrier polarity. Read More

Nanotechnology 2021 Apr 8. Epub 2021 Apr 8.

Renmin University of China, Beijing, 100872, CHINA.

The perovskite crystal quality plays an important role in perovskite solar cells, given that multiple grain boundaries and trap states in the perovskite films hamper further enhancement in the solar cell efficiency. Using the solution method to prepare perovskite films with large grains and high coverage requires further improvements. Herein, we introduce Lewis base urea as an additive into the precursor of perovskite to control the crystallization dynamics, allowing for large-grain crystal growth. Read More

J Phys Chem B 2021 Apr 8. Epub 2021 Apr 8.

X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, George Town, Penang 11800, Malaysia.

The structural, thermal, linear, and femtosecond third-order nonlinear optical (NLO) properties of two pyridine-based anthracene chalcones, (2)-1-(anthracen-9-yl)-3-(pyridin-2-yl)prop-2-en-1-one () and (2)-1-(anthracen-9-yl)-3-(pyridin-3-yl)prop-2-en-1-one (), were investigated. These two chalcones were synthesized following the Claisen-Schmidt condensation method. Optically transparent single crystals were achieved using a slow evaporation solution growth technique. Read More

Sci Rep 2021 Apr 7;11(1):7656. Epub 2021 Apr 7.

The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, USA.

Surface plasmons have found a wide range of applications in plasmonic and nanophotonic devices. The combination of plasmonics with three-dimensional photonic crystals has enormous potential for the efficient localization of light in high surface area photoelectrodes. However, the metals traditionally used for plasmonics are difficult to form into three-dimensional periodic structures and have limited optical penetration depth at operational frequencies, which limits their use in nanofabricated photonic crystal devices. Read More

J Am Chem Soc 2021 Apr 7. Epub 2021 Apr 7.

Department of Materials Chemistry, Faculty of Engineering, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553, Japan.

CuSnGeS (CTGS) particles were synthesized via a solid-state reaction and assessed, for the first time, as both photocatalysts and photocathode materials for hydrogen evolution from water. Variations in the crystal and electronic structure with the Sn/Ge ratio were examined experimentally and theoretically. The incorporation of Ge was found to negatively shift the conduction band minimum, such that the bandgap energy could be tuned over the range 0. Read More

J Inorg Biochem 2021 Mar 26;219:111438. Epub 2021 Mar 26.

Departamento de Química, Universidade Federal do Paraná, Curitiba, PR, Brazil. Electronic address:

Two mixed-valence octadecavanadates, (NH)(MeN)[VVOI]·MeNI·5HO (VI) and [{K(OH)VVO(PO)·4HO}] (VP), were synthesized and characterized by single-crystal X-ray diffraction analysis and FTIR, Raman, V NMR, EPR and UV/Vis/NIR spectroscopies. The chemoprotective activity of VI and VP towards the alkylating agent diethyl sulfate was assessed in E. coli cultures. Read More

J Struct Biol 2021 Apr 2:107732. Epub 2021 Apr 2.

Departamento de Química Biológica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, C1428EHA, Argentina; Instituto de Química Biológica, Facultad de Ciencias Exactas y Naturales (IQUIBICEN-CONICET), Buenos Aires, C1428EHA, Argentina. Electronic address:

Protein kinase A (PKA) is a widespread enzyme that plays a key role in many signaling pathways from lower eukaryotes to metazoans. In mammals, the regulatory (R) subunits sequester and target the catalytic (C) subunits to proper subcellular locations. This targeting is accomplished by the dimerization and docking (D/D) domain of the R subunits. Read More

ACS Omega 2021 Mar 17;6(12):8717-8725. Epub 2021 Mar 17.

Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.

The production of hydrogen using a new type of heterogeneous photocatalyst under visible light is considered a remarkable essential pathway for sustainable, pure energy not only on the laboratory scale but also on a bigger scale. Hence, a new nanocomposite of mesoporous MnCoO, g-CN, and MnCoO@g-CN was produced utilizing a sol-gel method with variable MnCoO contents. The crystal structure of MnCoO was effectively confirmed by the X-ray diffraction pattern and integrated onto the g-CN structure. Read More

J Chem Phys 2021 Mar;154(12):124709

Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, USA.

Evolutionary crystal structure prediction searches have been employed to explore the ternary Li-F-H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiFH, LiFH, LiFH, LiFH, LiFH, and LiFH lying within 50 meV/atom of the 0 K convex hull. All of these phases contain HF (n = 1, 2) anions and Li cations. Read More

Nanomaterials (Basel) 2021 Mar 19;11(3). Epub 2021 Mar 19.

SensorLab (University of the Western Cape Sensor Laboratories), University of the Western Cape, Robert Sobukwe Road, Bellville 7535, Cape Town, South Africa.

Metal chalcogenides such as copper zinc tin sulfide (CZTS) have been intensively studied as potential photovoltaic cell materials, but their viability have been marred by crystal defects and low open circuit potential () deficit, which affected their energy conversion efficiency. Strategies to improve on the properties of this material such as alloying with other elements have been explored and have yielded promising results. Here, we report the synthesis of CZTS and the partial substitution of S with Te via anion hot injection synthesis method to form a solid solution of a novel kesterite nanomaterial, namely, copper zinc tin sulfide telluride (CZTSTe). Read More

Antioxidants (Basel) 2021 Mar 5;10(3). Epub 2021 Mar 5.

Department of Biotechnology, Korea University, Seoul 02841, Korea.

Methionine sulfoxide reductase (Msr) is a family of enzymes that reduces oxidized methionine and plays an important role in the survival of bacteria under oxidative stress conditions. MsrA and MsrB exist in a fusion protein form (MsrAB) in some pathogenic bacteria, such as (), , and . To understand the fused form instead of the separated enzyme at the molecular level, we determined the crystal structure of MsrAB at 2. Read More

Molecules 2021 Mar 31;26(7). Epub 2021 Mar 31.

Department of Chemistry and Environmental Science, New Jersey Institute of Technology, Newark, NJ 07102, USA.

The aim of this work is to present an approach to enhance the dissolution of progestin medication, megestrol acetate (also known as MEGACE), for improving the dissolution rate and kinetic solubility by incorporating nano graphene oxide (nGO). An antisolvent precipitation process was investigated for nGO-drug composite preparation, where prepared composites showed crystalline properties that were similar to the pure drug but enhanced aqueous dispersibility and colloidal stability. To validate the efficient release profile of composite, in vitro dissolution testing was carried out using United States Pharmacopeia, USP-42 paddle method, with gastric pH (1. Read More

Sensors (Basel) 2021 Mar 31;21(7). Epub 2021 Mar 31.

Institute of Electronic and Sensor Materials, Faculty of Materials Science and Materials Technology, Technische Universität Bergakademie Freiberg, 09599 Freiberg, Germany.

Globally, there is growing concern about the health risks of water and air pollution. The U.S. Read More

Molecules 2021 Mar 25;26(7). Epub 2021 Mar 25.

Department of Engineering and Natural Sciences, University of Applied Sciences Merseburg, Eberhard-Leibnitz-Strasse 2, DE-06217 Merseburg, Germany.

Neutral [Ru(η-arene)Cl{PhP(CH)SPh-κ}] (arene = benzene, indane, 1,2,3,4-tetrahydronaphthalene: , and ) and cationic [Ru(η-arene)Cl(PhP(CH)SPh-κ,κ)]X complexes (arene = mesitylene, 1,4-dihydronaphthalene; X = Cl: , ; arene = benzene, mesitylene, indane, 1,2,3,4-tetrahydronaphthalene, and 1,4-dihydronaphthalene; X = PF: -) complexes were prepared and characterized by elemental analysis, IR, H, C and P NMR spectroscopy and also by single-crystal X-ray diffraction analyses. The stability of the complexes has been investigated in DMSO. Complexes have been assessed for their cytotoxic activity against 518A2, 8505C, A253, MCF-7 and SW480 cell lines. Read More

Polymers (Basel) 2021 Mar 29;13(7). Epub 2021 Mar 29.

Key Laboratory of Bio-Based Material Science & Technology, Northeast Forestry University, Ministry of Education, Harbin 150040, China.

Due to excellent flexibility and hydrophilicity, cellulose fibers (CFs) have become one of the most potential substrate materials in flexible and wearable electronics. In previous work, we prepared cobalt oxyhydroxide with crystal defects modified polypyrrole (PPy)@CFs composites with good electrochemical performance. In this work, we redesigned the crystalline and nanoscale cobalt oxyhydroxide with zeolitic imidazolate frameworks-67 (ZIF-67) as precursor. Read More

Molecules 2021 Mar 24;26(7). Epub 2021 Mar 24.

Department of Chemistry and Biochemistry, Advanced Materials and Liquid Crystal Institute, Kent State University, Kent, OH 44242, USA.

Highly porous activated carbons were synthesized via the mechanochemical salt-templating method using both sustainable precursors and sustainable chemical activators. Tannic acid is a polyphenolic compound derived from biomass, which, together with urea, can serve as a low-cost, environmentally friendly precursor for the preparation of efficient N-doped carbons. The use of various organic and inorganic salts as activating agents afforded carbons with diverse structural and physicochemical characteristics, e. Read More