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Rare‐earth (RE) silicates environmental barrier coatings (EBCs) are prone to accelerate failure resulted from molten calcium–magnesium–aluminum silicate (CMAS), which presents significant challenges to the design and development of durable EBCs. In this study, X1‐Gd2SiO5 and X2‐Er2SiO5 coatings were explored on their corrosion resistance to CMAS melts with different Ca/Si ratios (1.1, 0.75, 0.64, and 0.42) at 1350°C for 25 and 50 h, respectively. Results showed that with the Ca/Si ratio increasing, CMAS viscosity decreased and a more intense corrosion reaction with coatings occurred. Garnet phase was only observed in X2‐Er2SiO5 coating corroded by CMAS with high Ca/Si ratios, which could be beneficial for improving corrosion resistance. The X2‐Er2SiO5 phase, which is composed of [SO4] and [REO6]/[REO7] polyhedrons, exhibits better corrosion resistance due to its more stable crystal structure, lower reactivity with CMAS, and the radius difference between the RE ions and Ca2+. [ABSTRACT FROM AUTHOR]

Near-infrared phosphor-converted light-emitting diodes (NIR pc-LEDs) are considered as next-generation of NIR light sources for spectroscopy. However, it is still a challenge to develop an inexpensive broadband NIR phosphor with relatively long-wavelength (λem > 800 nm) emission. In this work, an octahedral Al3+-containing pyrophosphate Al0.5Ta0.5P2O7 with a cubic structure was chosen as a host for Cr3+. Synthesizing this material indicates that this phosphor exhibits a broadband NIR emission peaking at 850 nm with a full width at half maximum (FWHM) of 155 nm under 465 nm excitation. The crystal structure, morphology, local structure, and photoluminescence properties of this material were investigated in detail. The results revealed a full understanding of this new material. A NIR pc-LED device fabricated by using this material combined with a 450 nm LED chip generates a NIR output power of 10.7 mW and a NIR photoelectric conversion efficiency of 3.4% under a 100 mA driving current, which shows the possibility of this material to be utilized in NIR pc-LED applications. Moreover, this material exhibits a linear relationship between emission intensity, decay time and temperature in a wide temperature range, implying that excellent multi-model temperature sensing applications can be expected. [ABSTRACT FROM AUTHOR]

In this work, a lead-free organic-inorganic hybrid crystal with dual functions of green-emission and bactericidal activity, benzyl triethylaminium tetrachloromanganate(II) ([BzTEA]2[MnCl4]), was synthesized by the slow evaporation solution growth technology and characterized by single-crystal and power X-ray diffraction, IR spectrum, Scanning Electron microscopy, and PL spectrum. The compound crystallized in the monoclinic space group P21/c. The thermal study revealed that the material showed good thermal stability and can be used for applications below 222.1 °C. The material had excellent optical properties as it fluoresced green under 350 nm UV light. The compound exhibited favorable bactericidal activity against Staphylococcus aureus and Escherichia coli. An inorganic-organic hybrid salt [BzTEA]2[MnCl4] was synthesized and characterized. The salt shows green fluorescence emission at 534 nm in a solid state at room temperature. The salt exhibited favorable thermal stability and could be used in applications below 222.1 °C. The salt had an optical band gap of 1.66 eV and was a typical semiconductor material with good optical properties. The as-synthesized salt exhibits good antibacterial activities against S. aureus and E. coli. [ABSTRACT FROM AUTHOR]

A reduced graphene oxide encapsulating Fe6Ni20Co2Mn2Cu1.5@rGO catalyst is prepared using a Joule heating strategy. The graphene-coated layer with high crystallinity enhances the stability of the crystal structure, resulting in superior OER activity. Rechargeable zinc-air batteries with Fe6Ni20Co2Mn2Cu1.5@rGO demonstrate remarkable performance, boasting a high specific capacity of 800 mA h gZn−1, an impressive peak power density of 154.612 mW cm−2, and a cycle life of 300 hours at a current density of 10 mA cm−2. [ABSTRACT FROM AUTHOR]

C13H17NO4, monoclinic, Cc (no. 9), a = 11.6900(4) Å, b = 8.4868(2) Å, c = 14.1607(5) Å, β = 112.549(4)°, V = 1297.49(8) Å3, Z = 4, Rgt(F) = 0.0373, wRref(F2) = 0.1071, T = 295.5 K. [ABSTRACT FROM AUTHOR]

Three tetrazole-based carboxylic acids, 3,3-di(1H-tetrazol-5-yl)pentanedioic acid (H4L1), 2-(5-pyridin-4-yl-tetrazol-2-yl)propionic anion (HL2), and 5-(2-pyridyl)tetrazole-2-acetic acid (HL3), were selected as ligands to synthesize three new Pb(II)-coordination polymers, [Pb2(L1)] · H2O (1), [Pb(L2)(NO3−)] (2), and [Pb(L3)2(H2O)] · H2O (3). These metal-organic frameworks have been characterized by elemental analysis, FT-IR, and single crystal X-ray diffraction. The results demonstrated that 1 displayed a 3-D network, while 2 and 3 show 2-D framework and 1-D chain, respectively. The differential scanning calorimetry and thermogravimetric analyses gave thermodynamic parameters (ΔH, ΔS, and ΔG). The results showed that 1–3 may be promising high-energy materials. [ABSTRACT FROM AUTHOR]

Using pyrazine and 4, 4 '-bipyrine as co-ligand, respectively, two metal-organic frameworks ( MOFs ) were synthesized by complexzation of Cd2+ and Zn2+ with 4,4'-azobenzoic acid (H2 (4,4'-azo)). X-ray single crystal diffraction shows that their crystal structures are as same as those of the previously published [Cd(4,4'-azo) (H2O)] n (1) and [Zn(4,4'-azo)(H2O)2] n (2) where the co-ligands are not involved into the structures. Varying the co-ligand to 1,3-bi (tetrapyridyl)propane (bpp) with larger size and metal ions to Co2+, a co-crystal [H2 (4,4'-azo)(bpp)] n(3) was isolated successfully, which is monoclinic, space group of C2 / c with crystal cell parameters a = 3. 216 8(19) nm, b = 0. 475 5(3) nm and c = 1. 873 2(14) nm. The thermal stabilities of the three compounds were investigated by thermal gravimetric analyzer and the fluorescence of two MOFs were examined by fluorescence spectrometer, respectively. Both 1 and 2 display excellent thermal stabilities. Especially, 2 keeps stable up to 247 °C. UV-Vis spectra and fluorescence spectra of 1 and 2 are different, which are ascribed to that 1 is a 3D network formed by 4,4'-azo bi-dentated coordinating with two Cd2+ whereas 2 is a 1D zigzag chain constructed by 4,4'-azo mono-dentated coordinating with Zn2+. In addition to the ligand emission at 359 nm, 2 exhibits a new enhanced emission at 420 nm due to the ligand to metal charge transfer (LMCT) upon Zn2+ coordination with 4,4'-azo. [ABSTRACT FROM AUTHOR]

Recombination-promoting nuclease (Rpn) proteins are broadly distributed across bacterial phyla, yet their functions remain unclear. Here, we report that these proteins are toxin-antitoxin systems, comprised of genes-within-genes, that combat phage infection. We show the small, highly variable Rpn C-terminal domains (RpnS), which are translated separately from the full-length proteins (RpnL), directly block the activities of the toxic RpnL. The crystal structure of RpnAS revealed a dimerization interface encompassing a helix that can have four amino acid repeats whose number varies widely among strains of the same species. Consistent with strong selection for the variation, we document that plasmid-encoded RpnP2L protects Escherichia coli against certain phages. We propose that many more intragenic-encoded proteins that serve regulatory roles remain to be discovered in all organisms. [ABSTRACT FROM AUTHOR]

ZnO crystals are employed in numerous industries, but precisely controlling their morphologies is still challenging. In this work, a continuous flow process for synthesizing ZnO crystals is developed based on the co‐precipitation method. ZnO crystals at different morphologies, including needle‐like, rod‐like, flower‐like, spindle‐like, and nanospheres, are successfully prepared at low temperature. The influence of reaction temperature, pH value, ZnCl2 feeding concentration, and reaction time on the morphology, size, and purity of ZnO crystals is systematically investigated. The results of X‐ray diffraction show that the high‐purity ZnO can only be produced when the reaction temperature is above 75 °C. The band gap energies of ZnO evaluated by UV–vis diffuse reflectance spectroscopy increase with the synthesis temperature. According to scanning electron microscope (SEM) findings, the size of ZnO crystals is regulated by controlling the reaction time. Interestingly, the morphology of ZnO crystals is changed from 1D to 3D structure by controlling the feeding concentration of ZnCl2. Moreover, a concentration difference mechanism of ZnO crystal morphology evolution is proposed by monitoring the real‐time concentration of free Zn2+ ions. [ABSTRACT FROM AUTHOR]

C32H18F8O8N2Rh2, monoclinic, P21/n (no. 11), a = 9.28200(12) Å, b = 11.33638(13) Å, c = 16.0352(2) Å, β = 105.9326(14)° V = 1622.47 Å3, Z = 4, Rgt(F) = 0.0297, wRref(F2) = 0.0763, T = 150 K. [ABSTRACT FROM AUTHOR]

Two new isomorphic metal complexes, [M(phon)(H2O)4]·SO4·2H2O (M = Ni and Zn, 1-Ni and 1-Zn, respectively, phon = 1,10-phenanthroline-5,6-dione), were crystallized at room temperature. Single-crystal X-ray analyses reveal that a metal ion is coordinated with one phon ligand and four coordinated water molecules into a discrete coordination structure which expands into a 3D supramolecular structure via hydrogen bonding interactions. The thermal and electrochemical properties of the complexes are investigated. The results show that 1-Ni exhibits redox activity under alkaline conditions and has potential to act as a redox reaction mediator, while 1-Zn does not. The specific capacitance of 1-Ni0.5Zn0.5, obtained by mixing the two complexes under hydrothermal condition, is four times higher than that of 1-Ni. [ABSTRACT FROM AUTHOR]

Rare-earth monosilicate (RE 2 SiO 5) have been considered to be a promising material for the environmental barrier coating because of their superior thermal and mechanical properties. However, the water vapor corrosion resistance of single-component RE-silicate materials, such as Y 2 SiO 5 , should be further improved. The high-entropy design is one of the most suitable methods to enhance the corrosion resistance for single-component RE-silicate materials. In this work, the multicomponent RE-silicate ((Lu 0.25 Yb 0.25 Er 0.25 Y 0.25) 2 SiO 5 , (4HES)) and single-component RE-silicate (Y 2 SiO 5) coatings were investigated with regard to its water vapor corrosion behaviors at 1350 °C for 300 h. A thinner and denser corrosion layer was generated in the 4HES coating, indicating that the 4HES coating possessed better corrosion resistance than the Y 2 SiO 5 coating. The improved corrosion resistance is attributed to the better hydrophobic property as well as the more stable crystal structure of the rare-earth oxide and 4HES phase which was resulted from the high-entropy design. [ABSTRACT FROM AUTHOR]

A novel yttrium complex [Y(HIA)3(H2O)2]n·nYCl3 (HIA = isonicotinic acid) has been synthesized via a hydrothermal reaction and characterized by single crystal X-ray diffraction technique. The title complex features a one-dimensional (1-D) chain-like structure. A solid state photoluminescence measurement revealed that there is one strong emission peak at 487 nm. These peak can be assigned to the characteristic electronic transition and stacking effect inside the ligand. The title complex shows CIE (Commission Internationale de I' Éclairage) chromaticity coordinates in the blue region (0.1049, 0.1221). At the same time, the title complex has a wide band gap of 2.03 eV, which was revealed by a solid-state UV/Vis diffuse reflection experiment. [ABSTRACT FROM AUTHOR]

By utilizing the well-known selective xanthine oxidase inhibitor topiroxostat, a new zinc(II) complex Zn(L)2(H2O)2 (1) [HL = 4-(3-(pyridine-4-yl)-1H-1,2,4-triazol-5-yl)picolinic acid] has been hydrothermally synthesized, involving in-situ ligand formation upon hydrolysis of topiroxostat. The complex has been structurally characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, powder X-ray diffraction, and single-crystal X-ray diffraction. X-ray structural analysis revealed that complex 1 is a N,O-chelating mononuclear Zn(II) complex. Complex 1 shows good thermal stability and exhibits photoluminescence in the solid state at room temperature. Moreover, complex 1 has been shown to be effective in the solvent-free ring-opening polymerization of ε-caprolactone without any co-catalyst or initiator. [ABSTRACT FROM AUTHOR]

C14H19N3O2, monoclinic, P21/c (no. 14), a = 8.62239(12) Å, b = 15.3515(3) Å, c = 10.86408(16) Å, β = 99.5170(14)°, V = 1418.25(4) Å3, Z = 4, Rgt(F) = 0.0452, wRref(F2) = 0.1354, T = 295.52(10) K. [ABSTRACT FROM AUTHOR]

C48H32N26Bi2, triclinic, P 1 ‾ (no. 2), a = 9.781(5) Å, b = 11.667(6) Å, c = 11.973(7) Å, α = 83.816(10)°, β = 74.471(10)°, γ = 66.120(8)°, V = 1203.7 (11) Å3, Z = 1, Rgt(F) = 0.0435, wRref(F2) = 0.1035, T = 293 K. [ABSTRACT FROM AUTHOR]

C26H24N2O4Se2, monoclinic, C2/c (no. 15), a = 22.9092(7) Å, b = 5.8900(2) Å, c = 36.6209(9) Å, β = 91.983(3)°, V = 4938.5(3) Å3, Z = 8, Rgt(F) = 0.0419, wRref(F2) = 0.1162, T = 293 K. [ABSTRACT FROM AUTHOR]

Perovskite materials have a variety of crystal structures, and the properties of crystalline materials are greatly influenced by geometric information such as the space group, crystal system, and lattice constant. It used to be mostly obtained using calculations based on density functional theory (DFT) and experimental data from X-ray diffraction (XRD) curve fitting. These two techniques cannot be utilized to identify materials on a wide scale in businesses since they require expensive equipment and take a lot of time. Machine learning (ML), which is based on big data statistics and nonlinear modeling, has advanced significantly in recent years and is now capable of swiftly and reliably predicting the structures of materials with known chemical ratios based on a few key material-specific factors. A dataset encompassing 1647 perovskite compounds in seven crystal systems was obtained from the Materials Project database for this study, which used the ABX3 perovskite system as its research object. A descriptor called the bond-valence vector sum (BVVS) is presented to describe the intricate geometry of perovskites in addition to information on the usual chemical composition of the elements. Additionally, a model for the automatic identification of perovskite structures was built through a comparison of various ML techniques. It is possible to identify the space group and crystal system using just a small dataset of 10 feature descriptors. The highest accuracy is 0.955 and 0.974, and the highest correlation coefficient (R2) value of the lattice constant can reach 0.887, making this a quick and efficient method for determining the crystal structure. [ABSTRACT FROM AUTHOR]

Two mixed-valence Co(II)/Co(III) complexes of [CoII(phen)3][CoIII(HATD)2]2·3DMA·3.5H2O (1), and [CoII(terpy)2][CoIII(HATD)2]2·4DMA·H2O (2), (phen = 1,10-phenanthroline, terpy = 2,2′:6′,2′′-terpyridine, H3ATD = azotetrazolyl-2,7-dihydroxynaphthalene, DMA = N,N-dimethylacetamide) were synthesized and their crystal structures were characterized. Crystal structure analyses reveal that complexes 1 and 2 consist of CoIII and CoII ions in an octahedral environment where the CoII ion is coordinated by three phen ligands and two terpy ligands, respectively. Magnetic measurements show that complex 1 displays field induced single-molecule magnet behavior, whereas 2 undergoes a gradual thermal spin crossover (SCO). [ABSTRACT FROM AUTHOR]

Magnetized soft ferromagnetic films with micrometer thickness were studied. A FeSi film, with a total thickness of 2000 nm, separated by 10 nm-thick Ta interlayers, was fabricated using the direct-current magnetron sputtering technique. The thickness of each FeSi layer between adjacent Ta layers was 100 nm. Hysteresis loop measurement was used to characterize the magnetic properties of the layer. X-ray diffraction patterns and high-resolution transmission electron microscopy were used to characterize its texture. The experimental results showed that the FeSi film separated by Ta interlayers exhibited a lower saturation magnetization and a higher coercivity than those of the 1140 nm-thick FeSi film. The insertion of Ta interlayers resulted in the disappearance of the crystal plane of FeSi (221), and better texture of the crystal plane of FeSi (210). The FeSi film exhibited a crystal plane of FeSi (210) with a bcc crystalline structure. The Ta interlayers were partially amorphous, exhibiting crystal plane of Ta (002) and TaSi2 (310). The matching of magnetic properties between interlayers and soft magnetic layers played an important role in maintaining its soft magnetic properties. [ABSTRACT FROM AUTHOR]

The basic helix-loop-helix (bHLH) family is one of the most conserved transcription factor families that plays an important role in regulating cell growth, differentiation and tissue development. Typically, members of this family form homo- or heterodimers to recognize specific motifs and activate transcription. MyoD is a vital transcription factor that regulates muscle cell differentiation. However, it is necessary for MyoD to form a heterodimer with E-proteins to activate transcription. Even though the crystal structure of the MyoD homodimer has been determined, the structure of the MyoD heterodimer in complex with the E-box protein remains unclear. In this study, we determined the crystal structure of the bHLH domain of the MyoD-E47 heterodimer at 2.05 Å. Our structural analysis revealed that MyoD interacts with E47 through a hydrophobic interface. Moreover, we confirmed that heterodimerization could enhance the binding affinity of MyoD to E-box sequences. Our results provide new structural insights into the heterodimer of MyoD and E-box protein, suggesting the molecular mechanism of transcription activation of MyoD upon binding to E-box protein. • Purification of the MyoD and E47 heterodimer at 1:1 stoichiometry. • Crystal structure of MyoD and E47 heterodimer. • (MyoD:E47) bHLH heterodimer exhibits stronger DNA binding affinity. [ABSTRACT FROM AUTHOR]

• Five acylpyrazolinone lanthanide complexes [Ln(pmbp) 3 (dmobipy)] were synthesized and structurally characterized. • The reciprocal H...H/C/N/O contacts dominate over 92% of total Hirshfeld surface. • 1-Eu, 3-Ho and 4-Er exhibit the characteristic sharp peaks of their corresponding Ln3+ ions in the solid-state luminescence studies. • A low level of cytotoxicity against Hela cells was observed. Five novel lanthanide complexes with the general formula [Ln(pmbp) 3 (dmobipy)] (Ln = Eu (1-Eu), Tb (2-Tb), Ho (3-Ho), Er (4-Er) and Tm (5-Tm), Hpmbp = 1-phenyl-3-methyl-4-benzoyl-5-pyrazolinone, dmobipy = 4,4′-dimethoxy-2,2′-bipyridine) were synthesized and characterized by single-crystal X-ray diffraction. The structures of the five complexes are identical and they crystallize in the trigonal crystal system P -1 space group. Results from SHAPE software's Continuous shape measurements (CShM) indicate that the local symmetry of the central ion is close to D 2d. The Hirshfeld surface analysis shows that the five complexes have a similar contribution of different contacts to the Hirshfeld surfaces, with reciprocal H...H/C/N/O contacts dominating over 92% of the total Hirshfeld surface. Solid-state luminescence studies indicate that 1-Eu, 3-Ho and 4-Er exhibit characteristic sharp peaks of their corresponding Ln3+ ions, whereas the broad bands observed in 2-Tb and 5-Tm are attributed to the PMBP− ligand. In addition, the five complexes demonstrate a low level of cytotoxicity against HeLa cells, laying the groundwork for successive fluorescence imaging experiments. [Display omitted] [ABSTRACT FROM AUTHOR]

• Constructing a complex (1) with precise structures by introducing luminescent groups triphenylphosphine (TPA), is used for treatment and imaging. • Within 0.5 h, 1 can be distributed into cells, performing effective cell imaging. • 1 can be used for CDT, promoting oxidative stress and causing cell apoptosis. The combination of imaging and treatment is the fundamental strategy for achieving precise anticancer treatment. This article constructs a copper(I) complex (1) by aminourea derivative containing triphenylamine (TPA). 1 with precise structure, can be used for cell imaging and chemodynamic therapy (CDT). Within 0.5 h, 1 can be distributed into the mitochondria of T24 cells, performing effective cell imaging and then promoting oxidative stress and causing cell apoptosis. A precise complex with luminescent triphenylphosphine (TPA) group, is used for the effective cell imaging, promoting oxidative stress and causing cell apoptosis. [Display omitted] [ABSTRACT FROM AUTHOR]

The positive-sense flavivirus RNA genome bears a cap 1 structure essential for RNA stability and viral protein translation, and the formation of cap 1 requires the virally encoded nonstructural protein NS5 harboring guanylyltransferase (GTase), cap guanine N7 methyltransferase (N7 MTase), and 59-nucleotide ribose 29-O MTase activities in its single-domain MTase module. Despite numerous MTase-containing structures reported, the structural evidence for a critical GMP-enzyme intermediate formation and RNA repositioning when transitioning among different reactions is missing. Here, we report 10 high-resolution MTase crystal structures of Omsk hemorrhagic fever virus (OHFV), a representative high-consequence tick-borne flavivirus, capturing previously unidentified GMP-arginine adduct structures and a rarely observed capped RNA conformation. These structures help us thread capping events in the canonical model with a structure-based hypothesis involving the flipping of the 59 nucleotide, while the observation of an m7GMP-arginine adduct is compatible with an alternate capping model that decouples the N7 and 29-O methylation steps. IMPORTANCE The methyltransferase (MTase) domain of flavivirus NS5 is unique in harboring guanylyltransferase (GTase), N7 MTase, and 29-O MTase activities, playing a central role in viral RNA capping. However, the detailed mechanisms of the multistep capping process remain elusive. Here, we report 10 crystal structures of a flavivirus MTase to help understand the guanylyl transfer from GTP to the GTase itself and the transition between guanylyl transfer and methylation steps. In particular, a previously unobserved GMP-arginine covalent intermediate was captured multiple times in MTase crystal soaking trials with GTP present in the soaking solution, supporting its role in bridging the guanylyl transfer from GTP to the GTase and subsequent transfer to the 59-diphosphate RNA. [ABSTRACT FROM AUTHOR]

α‐Asaronol [or (E)‐3′‐hydroxyasarone; systematic name: (E)‐3‐(2,4,5‐trimethoxyphenyl)prop‐2‐en‐1‐ol; C12H16O4] was synthesized towards the development of a potential antiepileptic drug. Following purification by recrystallization, single crystals of α‐asaronol were obtained by a liquid interface diffusion method at room temperature. The product was characterized by 1H and 13C NMR, and FT–IR spectroscopic analysis. X‐ray crystallography revealed the title crystal to belong to the orthorhombic space group P212121. Preliminary bioassays with mouse neuroblastoma N2a cells demonstrated the neuroprotective activities of the synthesized α‐asaronol. [ABSTRACT FROM AUTHOR]

Enzymatic modification of foods is an important tool for enhancing starch functionality due to its safety, high efficiency, and specificity. Enzymatic modification of gelatinized starch systems is well reported in literature. However, to our knowledge, a review describing and comparing the effects of granular vs. gelatinized systems and enzyme-assisted modification of starch is both timely and lacking. We summarize, discuss and point at future aspects of the consequences of using various techniques of enzymatic treatment of granular and gelatinized starch for modifying their structure and physicochemical properties, including the crystalline and granular structure, and functional properties. For gelatinized starch systems, we generally discuss catalytic mechanism, substrate specificity and product molecular structures for different types of starch-acting enzymes with emphasis on the resulting molecular structures. We critically discuss the problems of enzyme attack on granular starch in relation to two common strategies for starch granular pretreatment, namely, the preparation of porous starch and cold water-swelling of granular starch, both aim at increasing the enzyme catalytic efficiency. Finally, we point out research directions to expand the applications of enzymatic treatments in starch modification. The catalytic efficiency of starch-acting enzymes is higher on amorphous gelatinized starch than on semi-crystalline granular starch. To enhance the catalytic efficacy on granular starch, granules can be engineered to allow for a more efficient enzyme binding on granular surfaces. Additionally, we in-depth describe efforts to increase the specific surface area of starch granules by I) generating pores and channels at the granular surface via treatment with hydrolases or by II) swelling granules via e.g., thermal pretreatment in the presence of ethanol. It is generally found that strategy I reduces the starch yield due to the hydrolytic effect, decreasing the pasting properties. Strategy II retains a high yield of the starch product and generates granular starch with high pasting stability. • Enzymatic techniques to modify granular starch are emerging. • Enzymes have higher catalytic efficiency on gelatinized than on granular starch. • When acting on gelatinized starch, enzymes only alter the molecular structure. • In granular systems, enzymes alter molecular, crystalline and granular structures. • Porous and partly swollen starch granules are effectively modified by enzymes. [ABSTRACT FROM AUTHOR]

Samples of Ni 0.6 Zn 0.3 Co 0.1 Nd x Fe 2- x O 4 (0.00 ≤ x ≤ 0.10) ferrites were synthesized by the sol-gel auto-combustion method and microwave sintering technology. The effects of Nd substitution on the crystal structure, magnetic, and electrical properties have been investigated. The XRD results showed that the main phase of sintered samples was a standard spinel structure. When x > 0.02, the second phase appeared in the sintered samples, which led to the phenomenon that the lattice constant of the sample increased and then decreased. Overall, the saturation magnetization of the samples showed a downward trend, and the value of coercivity increased with the amount of substitution. In terms of electrical performance, the dielectric constant of the samples showed an overall increasing trend with the amount of substitution after a sharp drop in the low frequency band and tended to be stable in the high frequency band. At x = 0.02, the ferrite sample exhibited the lowest dielectric constant (ε ', 41.63), the highest dc resistivity (ρ , 4.973 × 106 Ω∙m), relatively small coercivity (H c, 20.878 Oe) and relatively high saturation magnetization (M s, 79.214 emu/g). [ABSTRACT FROM AUTHOR]

Two new coordination polymers (CPs), namely, {[Zn(tib)(SO4)]·2H2O}n (1) and {[Cd(tib)(2,6-pydc)(H2O)]·H2O}n (2), have been hydrothermally synthesized based on the rigid 1,3,5-tris(imidazol-1-yl)benzene (tib) and 2,6-pyridinedicarboxylate (2,6-pydc2−) ligands. Both CPs were structurally characterized by single-crystal X-ray diffraction. In 1, the Zn(II) centers are connected by tib to generate a 2D → 2D polythreading honeycomb 63 bilayer structure with the SO42− as rods. The bilayers are further connected by O–H···O hydrogen bonds to result in a 3D supramolecular structure. In 2, the Cd(II) centers are coordinated by 2,6-pydc2− to form binuclear Cd2 units which are linked by µ2-tib into 1D chain. The 1D chains are further connected by O–H···O hydrogen bonds, leading to the 2D hydrogen bonded network. Finally, it shows a 2D → 3D interdigitated architecture based on the 2D hydrogen bonded layers through the uncoordinated imidazole rings of tib ligands. The thermogravimetric properties and solid-state photoluminescence of 1 and 2 were investigated. Two new photoluminescent Zn(II) and Cd(II) coordination polymers of 1,3,5-tris(1-imidazolyl)benzene were investigated in this work. [ABSTRACT FROM AUTHOR]

Within the sheets there are 40-membered macrocyclic rings composed of six FcCOO SP - sp ligands, two 4,4'-bipy ligands and eight Cd atoms and formed through Cd-O and Cd-N coordination bonds (Figure 3). Synthesis, crystal structure and properties of a 2-D Cd(II) coordination polymer based on ferrocenecarboxylate and 4,4'-bipyridine ligands Keywords: bipyridine; cadmium(II) complex; coordination polymer; crystal structure; ferrocenyl carboxylate EN bipyridine cadmium(II) complex coordination polymer crystal structure ferrocenyl carboxylate 125 129 5 03/11/22 20220201 NES 220201 1 Introduction Ferrocene is an organometallic compound which was first discovered in 1951 [[1]]. Bipyridine, cadmium(II) complex, coordination polymer, crystal structure, ferrocenyl carboxylate. [Extracted from the article]

• A new tetrachlorocobaltate(II) salt with 4-nitrobenzyl-4-methylpyridinium was synthesized and characterized. • Hirshfeld surfaces and fingerprint plots represented the weak interactions. • The HOMO-LUMO energy gap and UV–visible diffuse reflectance spectrum explained the charge transfer interactions in the molecules. • The first hyperpolarizability (β tot) was 342 times higher than that of standard KDP crystal (β KDP = 6.85 × 10−31 esu). • As-synthesized salt exhibited good antibacterial activity against S. aureus and E. coli. This paper presented the synthesis, composition analysis, and structural characterization of a new organo-inorganic metal halide, 4-nitrobenzyl-4-methylpyridinium tetrachlorocobaltate(II) [4NO 2 Bz-4-MePy] 2 [CoCl 4 ](1). The single-crystal X-ray diffraction analysis displayed that the compound crystallized in the monoclinic space group P 2 1 / c , consisting of two [4NO 2 Bz-4-MePy]+ cations and a [CoCl 4 ]2− anion. The energy gap between the HOMO and LUMO orbitals, the polarizability, and the first hyperpolarizability were carried out based on the DFT calculation. The HOMO-LUMO energy gap and UV-visible diffuse reflectance spectrum illustrated the charge transfer interactions between the [CoCl 4 ]2− anions and the [4NO 2 Bz-4-MePy]+ cations. In addition, the low band gap values (1.64 eV for the Tauc formula, 1.62 eV for the truncated line method, and 2.73 eV for the calculated value) indicated that the crystal was appropriate for optical applications. The first hyperpolarizability (β tot) was 342 times higher than that of standard KDP crystal (β KDP = 6.85 × 10−31 esu), suggesting that crystal 1 was a premium material for NLO applications. The scanning electron microscopy and energy dispersive spectrometer determined the morphology and elemental distribution of the crystal. Hirshfeld surface analysis was performed to quantify the contributions of the different intermolecular interactions. The result of antimicrobial experiments displayed that the compound had excellent antimicrobial activity against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli). [Display omitted] [ABSTRACT FROM AUTHOR]

C26H18F5NO3S, triclinic, P 1 ‾ $P‾{1}$ (no. 2), a = 7.8831(4) Å, b = 11.9591(7) Å, c = 13.3258(7) Å, α = 69.072(5)°, β = 88.556(4)°, γ = 73.730(5)°, V = 1122.48(11) Å3, Z = 2, Rgt(F) = 0.0507, wRref(F2) = 0.1216, T = 100.0(1) K. [ABSTRACT FROM AUTHOR]

Green fluorescent protein (GFP) and its derivatives are widely used in biomedical research, and the manipulation of GFP-tagged proteins by GFP-specific binders is highly desired. However, structural information on how these binders bind with GFP is still lacking. In this study, we determined the crystal structure of the nanobody Nb2 complexed with superfolder GFP (sfGFP) at a resolution of 2.2 Å. Interestingly, although the complementarity-determining regions (CDRs) of Nb2 and LaG16 sequences were only 29.7% identical, they both bound to the same epitope of GFP and existed in the same orientation. Structural analysis indicated that they achieved similar binding characteristics through different mechanisms. We further verified the kinetics and thermodynamics of binding by biolayer interferometry (BLI) and isothermal titration calorimetry (ITC). Nb2 showed a slightly higher binding affinity for sfGFP than LaG16. The stability of GFP-specific nanobodies was verified by nano differential scanning fluorimetry (nanoDSF). Nb2 exhibited the highest melting temperature (Tm); thus, Nb2 is a promising GFP nanobody candidate for use in applications requiring harsh testing conditions. We also compared the binding sites of available GFP nanobodies and showed that some of them can simultaneously bind with GFP and assemble into multifunctional complexes to manipulate GFP-tagged target proteins. Our results provide atomic-scale binding information for Nb2-sfGFP, which is important for the further development of GFP-nanobody based fusion protein manipulation techniques. • The crystal structure of a nanobody (Nb2)-GFP complex was solved. • Nb2 and LaG16 binding to the same epitope of GFP through different mechanisms. • Nb2 is the most thermostable nanobody of available GFP specific nanobodies. • Nanobodies can bind to GFP simultaneously thus make manipulation of GFP feasible. [ABSTRACT FROM AUTHOR]

Herein, we synthesised a series of nonstoichiometric Nd−Ce−O composite oxides with a fluorite or rare‐earth C‐type phase structure using the glycine combustion method for the oxidative coupling of methane (OCM) reaction. As the amount of Nd3+ increases, the oxygen vacancies in this series of composite oxides gradually increase, leading to an amount increasing in the C2‐selective oxygen species O2− generated by the oxygen vacancies. In addition, with the increase in Nd3+, the number of moderate basic sites on the catalyst surface also improves, another significant factor affecting the OCM reaction performance of the composite oxides. Nd0.9Ce0.1O1.55 possesses optimal low‐temperature OCM reaction performance, achieving 8.0 % C2 yield at 450 °C and 14.1 % C2 yield at 700 °C. This can be attributed to the nonstoichiometric rare‐earth C‐type crystalline phase structure of Nd0.9Ce0.1O1.55, which exhibits the highest abundance of oxygen vacancies, selective oxygen species O2−, and moderate basic sites. [ABSTRACT FROM AUTHOR]

The concept of Eshelby untwisting, the effect of an axial screw dislocation driving an intrinsically twisted nanocrystal towards a straighter configuration more consistent with long–range translational symmetry, is introduced here. Force-field simulations of nanorods built from the enantiomorphous (space groups, P3121 and P3221) crystal structures of benzil (C6H5–C(O)–C(O)–C6H5) were previously shown to twist in opposite directions, even in the absence of dislocations. Here, both right- and left-handed screw dislocations were introduced into benzil nanorods in silico. For rods built from the P3221 enantiomorph, dislocations with negative Burgers vectors increased the right-handed twisting already present in the intrinsically twisted structures without dislocations, whereas dislocations with positive Burgers vectors drove the twisted structure back towards a straight configuration, untwisting. In the dynamic simulations, the P3221 helicoid endowed with a positive Burgers vector ultimately twisted back through the straight configuration, until a helicoid of opposite sense from that of the starting structure, was obtained. The bearing of these observations on the propensity of small crystals to adopt non-polyhedral morphologies is discussed. [ABSTRACT FROM AUTHOR]

One new uranyl tetracarboxylate, [UO2(H2L3)(H2O)]·3H2O, was synthesized hydrothermally from a methyl group decorated semi-rigid tetracarboxylic acid ligand and systematically characterized using powder and single-crystal X-ray diffraction, IR, EA, TGA, and luminescent methods. The four carboxylate groups in the carboxylic ligand were all monodentate bridging and the uranyl cations are linked by tetracarboxylic ligands to form a two-dimensional layered crystal structure. Introduction of methyl groups has a large effect on the speciation of uranyl carboxylates. The thermal behavior and luminescent properties are also investigated. [ABSTRACT FROM AUTHOR]

Some interesting phenomena have been observed in the laser reflecting Talbot magnification (LRTM) effect discovered at first, in which the high-order nonlinear imaging and the plasmonic structures imaging occur. The LRTM effect images were obtained on the 1D and 2D photonic crystals fabricated by using nanosecond pulsed laser etching on silicon surface, where the high-order nonlinear imaging on the 1D and 2D photonic crystals was observed interestingly. The theory result is consistent with the experimental one, which exhibits that the suitable wave-front shape of injection beam selected in optical route can effectively enlarge the magnification rate and elevate the resolution of the Talbot image. Especially the periodic plasmonic structures on silicon surface have been observed in the LRTM effect images, which have a good application in the online detection of pulsed laser etching process. The temporary reflecting Talbot images exhibit that the electrons following with photonic frequency float on plasma surface to form electronic crystal observed on silicon at first, which is similar with the Wigner crystal structure. [ABSTRACT FROM AUTHOR]

Encouraged by the successful syntheses of alloy nanoclusters (or nanoparticles) via intercluster (or interparticle) reactions, herein we apply this methodology to prepare a series of bimetallic hydride clusters. Mixing of two clusters, [Ag7(H){E2P(OiPr)2}6] (E = S, 1; Se, 3) and [Cu7(H){E2P(OiPr)2}6] (E = S, 2; Se, 4), yields two series of hydride-centered bimetallic clusters, [CuxAg7−x(H){E2P(OiPr)2}6] (x = 0–7; E = S, 5; Se, 6). Their compositions are fully characterized by positive-mode ESI-MS spectrometry, multi-NMR spectroscopy, and the structures of [Cu6Ag(H){S2P(OiPr)2}6] (5a) and [CuAg6(H){Se2P(OiPr)2}6] (6a) by single crystal X-ray diffraction. The presence of individual compounds in solution is the result of a (dynamic) chemical equilibrium primarily driven by metal exchanges. In fact, the process of inter-cluster exchange of 1 and 2 leading to hydride-centered bimetallic clusters 5 can be monitored by concentration-dependent 31P NMR spectroscopy of which the higher concentration of 1 in the reaction, the closer to its resonance will be the distribution, in accord with Le Chatelier's principle. The dynamic equilibrium is further confirmed by 2D exchange spectroscopy that reveals a stepwise process involving one metal exchange at a time. DFT calculations on a model series of clusters 6 show that silver prefers occupying the inner tetrahedral positions, while copper favors capping positions, in full agreement with the crystal structure of 5a and 6a. [ABSTRACT FROM AUTHOR]

• A novel zirconium complex was synthesized under solvothermal system. • The crystals of zirconium complex exhibit blue luminescence. • The zirconium complex is highly selective and sensitive to detection of Co2+ ions. A novel blue emission of zirconium complex, formulated as [Zr(pydc) 3 ]·[(CH 3) 2 NH 2 ] 2 (1), has been synthesized by using a mixture of zirconium nitrate and 2, 6-pyridinedicarboxylic acid (H 2 pydc). The complex 1 presents a three-dimensional supramolecular network structure due to the intermolecular N H···O, O H···O hydrogen bonds. Additionally, the crystals of 1 exhibit blue luminescence and demonstrate a highly selective and sensitive sensing capability for detection of Co2+ ions with a K sv value of 1.22 × 104 M−1 and limit of detection (LOD) of 1.20 × 10−5 M. Furthermore, the fluorescence lifetime and quantum yield of the complex 1 is τ = 6.22 μs and Φ = 25.9 %. a novel blue emission of zirconium complex has been synthesized with s elective and sensitive sensing capability for detection of Co2+ ion. [Display omitted] [ABSTRACT FROM AUTHOR]

Two-dimensional layered carbon-coated Fe x Se y nanocrystal superlattices with different crystalline structure (2D Fe x Se y @C NS) are prepared and tested in Fenton-like reaction via PMS activation. The intrinsic nature and properties that govern the activity of 2D Fe x Se y @C NS are deeply elucidated. Experimental analysis and theoretical calculations indicated that the spin state of Fe strongly decided the catalytic activity of 2D Fe x Se y @C NS, and that a high spin state of Fe (4.16 μ B) with a large effective magnetic moment not only regulated PMS adsorption (−3.06 eV) for increasing electronic density (0.79 e), but also accelerated interfacial charge transfer for HSO 5 − decomposition to produce SO 4 •−. Therefore, among 2D Fe x Se y @C NS, 2D FeSe 2 @C NS exhibited the most active performance in PMS activation with brilliant durability and adaptability. The study illustrates a new application of superlattice nanomaterials in environmental remediation and supplies fundamental insight to the intrinsic chemical structure of Fe-based catalysts for PMS activation. [Display omitted] • Two-dimensional (2D) Fe x Se y @C nanocrystal superlattices (NS) were designed for PMS activation. • The activity trends and mechanistic origin of spin state-dependent 2D Fe x Se y @C NS were revealed. • High spin state Fe sites render 2D FeSe 2 @C NS much better catalytic activity. • 2D FeSe 2 @C NS exhibited the most active PMS activation with excellent durability and adaptability. [ABSTRACT FROM AUTHOR]

Two solvent-stable Dy 2 compounds show disparate crystal structures and single-molecule-magnet behaviors. [Display omitted] • Two Dy 2 compounds based on a diacylhydrazone ligand have been synthesized and structurally characterized. • Compounds 1 and 2 show extensive and high solvent stability. • Compounds 1 and 2 show disparate single-molecule-magnet (SMM) behaviors. Two new dinuclear Dy(III)-based compounds [Dy 2 (HL) 2 ]·2CH 3 OH·CH 3 CN (1) and [Dy 2 (dbm) 2 (H 2 L) 2 ]·6CH 3 CN (2) (H 4 L = N', N''-((1E,1′E)-(1,10-phenanthroline-2,9-diyl)bis(methaneylylidene))bis(2-hydroxybenzohydrazide), and Hdbm = dibenzoylmethane) constructed by a large conjugated diacylhydrazone ligand (H 4 L) have been successfully synthesized under solvothermal conditions. The crystal structures, fluorescent properties, and magnetic properties of the two Dy 2 compounds (1 and 2) have been systematically studied. Compounds 1 and 2 show different molecule structures (Compound 1 displays a cattail leaf fan shape, while compound 2 displays a pinwheel-shaped cage). Both compounds 1 and 2 show well solvent stability. Moreover, magnetic properties study reveals that compounds 1 and 2 show single-molecule-magnet behaviors with different energy barrier (the anisotropic barriers (Δ E / k B) is 29.45 K for 1 and 62.52 K for 2. Compounds 1 and 2 show different magnetic properties due to the different chemical environments around the center Dy(III) ions. [ABSTRACT FROM AUTHOR]

[Display omitted] • Nd:Bi 2 WO 6 /CdS nanostructures were constructed via a simple chemical strategy. • Nd:Bi 2 WO 6 /CdS nanostructures display pH-dependent structural, optical and photocatalytic properties. • A Z-scheme charge transfer mechanism for Nd:Bi 2 WO 6 /CdS nanostructures was proposed. • This work opens up a feasible way to achieve efficient visible-light photocatalytic degradation of organic pollutants. Bismuth tungstate-based semiconductor materials exhibit unique environmental purification and energy conversion capabilities, becoming a hotspot to address the environmental pollution and energy shortage. However, the high recombination rate of carriers and dissatisfactory photocatalytic degradation efficiency limit their practical application. Here, different pH conditions of precursor solution were used to synthesize Nd:Bi 2 WO 6 nanostructures with in situ CdS epitaxial layer (NBWO/CS) and their structure, optical properties and photocatalytic performance were studied in detail. Under the optimized pH = 6, the resulting NBWO/CS exhibits the best performance at 58.7% for RhB within 2 h, which is ascribed to the excellent separation of photogenerated electron-hole pairs. In addition, the mechanisms of photocatalytic degradation for organic contaminants as well as generation and separation of carriers were further exposed. This work provides theoretical foundations and technical support for the development of high-performance photocatalytic materials to decontaminate the environment and convert energy. [ABSTRACT FROM AUTHOR]

A giant Fe-Ti oxide deposit hosted by the Wuben mafic intrusion has recently been discovered in the Pan-Xi area of the Emeishan Large Igneous Province (ELIP). The evolved compositions of the gangue minerals within the Fe-Ti oxide ores indicate that they formed during later stages of magma differentiation than those within the neighboring Panzhihua intrusion or other ore-bearing intrusions in this area. The rocks from the Wuben intrusion and MZb of the Panzhihua intrusion contain compositionally similar silicate minerals and have similar titanomagnetite/ilmenite ratios, suggesting that the former is related to and probably connected to the latter by subsurface magmatic conduits. This indicates that unconsolidated minerals that formed in the MZb flowed as crystal slurries into the Wuben magma chamber during the later stages of evolution of the parental magma. The later secondary enrichment of Fe-Ti oxides by mechanical redistribution and the sorting of crystals as a result of density and size differences generated the Wuben massive Fe-Ti oxide bodies. The ilmenite was commonly saturated in the magma at late stage of differentiation in the ELIP, thereby the associated deposit contains much higher contents of ilmenite. This indicates that future exploration for Fe-Ti oxide mineralization in the ELIP should not merely focus on the lower parts of large layered intrusions but should also include nearby relatively small intrusions or even the upper parts of large intrusions, especially as ilmenite-enriched Fe-Ti oxide deposits may have greater economic value than ilmenite-poor deposits. [ABSTRACT FROM AUTHOR]

A new mononuclear oxidovanadium(V) complex [VOL(OCH3)(CH3OH)] (1), and a new mononuclear dioxidomolybdenum(VI) complex [MoO2L(CH3OH)] (2), where H2L=N′-(4-bromo-2-hydroxybenzylidene)benzohydrazide, have been synthesized and characterized on the basis of CHN elemental analysis, FT-IR and UV–Vis spectra. Structures of the complexes were further characterized by single crystal X-ray diffraction, which indicated that the V and Mo atoms in the complexes adopt octahedral coordination. The hydrazone behaves as a NOO tridentate ligand. The catalytic epoxidation properties on cyclooctene of the complexes were investigated. [ABSTRACT FROM AUTHOR]

Two new heterometallic CuEr cluster complexes based on 3,5-dichlorobenzoic acid (HL) and 2,2′:6′,2″-terpyridine (TPY), [Cu(L)(TPY)][Er(L)4]·H2O (1) and [Cu(L)(TPY)][Er2(L)7] (2), have been hydrothermally prepared by controlling the metal–ligand ratios. Comparative study revealed that metal–ligand ratios affected the coordination modes of L− and thus generate two distinct structures. Both complexes display as ion-pair bicomponent structures. The cationic [Cu(L)(TPY)]+ components show the similar binuclear cluster structure in two complexes, while the two anionic parts are very different. In 1, two Er(III) centers are coordinated by four bridging and four chelating L− ligands to form the binuclear anionic [Er2(L)8]2− cluster. While in 2, all L− ligands show the bridging modes and connect the Er(III) centers into an extended one-dimensional (1D) chain. So the overall structures of 1 and 2 are bicomponent 0D + 0D and 0D + 1D structures, respectively. Direct current magnetic susceptibility measurements were performed for two complexes and they both showed antiferromagnetic behavior. [ABSTRACT FROM AUTHOR]

Three mixed‐ligand transition metal coordination polymers with the formula of {[CuI2CuII(tpt)2(L)]·15H2O}n (1) and {[M2(H2O)5(tpt)(L)]·6H2O}n [M = Ni for 2 and Co for 3; tpt = 2,4,6‐tris(4‐pyridyl)‐1,3,5‐triazine and L = 3,3'‐disulfonyl‐4,4'‐biphenyldicarboxylate] were hydrothermally synthesized by varying the cheap paramagnetic metal ions and used as photocatalysts for hydrogen evolution from water splitting and rhodamine B (RhB) degradation. Single‐crystal structural determinations reveal that 1 is a robust pillared‐layer framework with unusual 72‐membered {Cu6(tpt)6} macrocycle‐based layers supported by tetratopic L4– connectors. Both 2 and 3 are isostructural (4 4) sheets with octahedral NiII and CoII ions extended by ditopic L4– and tpt linkages, in which the third pyridyl group of tpt is capped by pentahydrated metal ions. Due to the narrowed bandgap and good charge transport of the mixed‐valence CuI/II centers, 1 exhibits improved dual‐functional catalytic activities than 2 and 3 with the visible‐light‐driven hydrogen evolution rate and RhB degradation efficiency up to 588 μmol·g–1·h–1 and 72 % after 180‐minute irradiation. These interesting results indicate the importance of the metal ions and the dimensionality of the coordination polymers on the activity of the non‐Pt coordination polymer photocatalytic systems. [ABSTRACT FROM AUTHOR]

During its intra-erythrocytic growth phase, the malaria parasite Plasmodium falciparum relies heavily on glycolysis for its energy requirements. Pyruvate kinase (PYK) is essential for regulating glycolytic flux and for ATP production, yet the allosteric mechanism of P. falciparum PYK (Pf PYK) remains poorly understood. Here we report the first crystal structure of Pf PYK in complex with substrate analogues oxalate and the ATP product. Comparisons of Pf PYK structures in the active R-state and inactive T-state reveal a 'rock-and-lock' allosteric mechanism regulated by rigid-body rotations of each subunit in the tetramer. Kinetic data and structural analysis indicate glucose 6-phosphate is an activator by increasing the apparent maximal velocity of the enzyme. Intriguingly, the trypanosome drug suramin inhibits Pf PYK, which points to glycolysis as a set of potential therapeutic targets against malaria. Image 1 • Crystal structure of Plasmodium falciparum pyruvate kinase (Pf PYK) at active state was solved. • Pf PYK is regulated by V-type allostery with respect to glucose 6-phosphate. • Structure of Pf PYK undergoes a rigid-body rotation during activation. [ABSTRACT FROM AUTHOR]

The binary infinite dilute diffusion coefficients, D12∞, of some alkylbenzenes (Ph-Cn, from Ph-H to Ph-C12) from 313 K to 333 K at 15MPa in supercritical carbon dioxide (scCO2) have been studied by molecular dynamics (MD) simulation. The MD values agree well with the experimental ones, which indicateMD simulation technique is a powerful way to predict and obtain diffusion coefficients of solutes in supercritical fluids. Besides, the local structures of Ph-Cn/CO2 fluids are further investigated by calculating radial distribution functions and coordination numbers. It qualitatively convinces that the first solvation shell of Ph-Cn in scCO2 is significantly influenced by the structure of Ph-Cn solute. Meanwhile, the mean end-to-end distance, the mean radius of gyration and dihedral angle distribution are calculated to gain an insight into the structural properties of Ph-Cn in scCO2. The abnormal trends of radial distribution functions and coordination numbers can be reasonably explained in term of molecular flexibility. Moreover, the computed results of dihedral angle clarify that flexibility of long-chain Ph-Cn is the result of internal rotation of C-C single bond (sc-c) in alkyl chain. It is interesting that compared with n-alkane, because of the existence of benzene ring, the flexibility of alkyl chain in Ph-Cn with same carbon atom number is significantly reduced, as a result, the carbon chain dependence of diffusion behaviors for long-chain n-alkane (n ≥ 5) and long-chain Ph-Cn (n ≥ 4) in scCO2 are different. [ABSTRACT FROM AUTHOR]

Two pyridine thiazole derivatives, namely, 4-(pyridin-2-yl)-2-(2-(pyridin-2-ylmethylene)hydrazinyl)thiazole (L1) and 4-(pyridin-3-yl)-2-(2-(pyridin-4-ylmethylene)hydrazinyl)thiazole (L2), were afforded by a cyclization reaction between α-haloketone and thioamide, and their Zn(II) complexes were prepared by the reaction of ligands and corresponding metal salts, respectively, and characterized by X-ray diffraction and elemental analysis. Both crystals were obtained by ether diffusion and crystallized in a monoclinic system. The in vitro antimicrobial activity of the Zn(II) complexes and ligands was screened using the microplate reader method, and in vitro antitumor activities of the complexes were evaluated by MTT, with a view to developing new improved bioactive materials with novel properties. The biological activity studies of the compounds showed that the metal complexes were more active than the free ligands, and some compounds had absolute specificity for certain bacteria or cancer cell lines. [ABSTRACT FROM AUTHOR]

The preparation and the structural characterization of two La(III)-based coordination polymers was described in this study, in which {[La(H2O)(BTCTB)]·2H2O}n (1, H3BTCTB = 3,3′,3′′-[1,3,5‐benzenetriyltris(carbonyl amino)] three benzoic acid) and [(La2(TATAB)2)·4DMF·4H2O]n (2, H3TATAB = 4,4,4″s-triazine-1,3,5-triethyl-m-aminobenzoic acid) were prepared by means of two flexible tricarboxylic acid ligands with different joints and functional backbones. Moreover, a sonochemical synthesis way has been carried out to produce the nanostructures of complexes 1 and 2. In addition, their anticancer activity was evaluated on nasopharyngeal carcinoma cells. Firstly, Cell Counting Kit-8 test kit was used to test the cancer cells proliferation after treated with nano 1 or 2. Then, the Annexin V-FITC/PI test was performed and the percentage of the apoptotic cancer cells was determined after nano 1 and 2 treatment. Next, the ROS accumulation after nano 1 and 2 treatment was detected by DCFH-DA detection kit. Finally, the expression level of FHIT in nasopharyngeal carcinoma cells treated with nano 1 and 2 was evaluated via western blot. [ABSTRACT FROM AUTHOR]

Three cadmium(II) coordination compounds, [Cd(pyip)2(CH3COO)2] (1), [Cd(pyip)2(cis-OH)2]·H2O (2) and [Cd(pyip)2(trans-OH)2]·3H2O (3), based on 2-(pyridin-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (pyip) have been synthesized by a hydrothermal method and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. Compounds 1, 2 and 3 all appear as monomeric entities, which are further assembled into supramolecular networks by hydrogen bonding interactions. The Cd(II) centers in compounds 2 and 3 lie in distinct octahedral environments with the hydroxyl groups in cis- and trans-positions, respectively, leading to the generation of different structures. Photoluminescence studies of compounds 1–3 were also carried out. [ABSTRACT FROM AUTHOR]