Dimerization of Propene Catalyzed by Brønsted Acid Sites Inside the Main Channel of Zeolite SAPO-5: A Computational Study

The detailed mechanisms of dimerization of propene to C6 species inside the main channel of zeolite SAPO-5 has been systematically studied using periodic density functional theory with dispersion correction (PBE-D2). Both the concerted and stepwise mechanisms were considered as well as the carbonium mechanisms. Both 2-methyl-2-pentene and 2,3-dimethyl-2-butene were found to be the most favorable products. However, the concerted and stepwise mechanisms can lead to the formation of 2-methyl-2-pentene but not 2,3-dimethyl-2-butene because of steric effect. The small difference of overall barriers indicates that both the concerted and stepwise mechanisms are competitive for the dimerization of propene, whereas the carbonium mechanisms are less competitive as the formation of carbonium C₃H₇⁺ is more difficult. This study provides detailed mechanisms for the dimerization of propene and useful information for carbon nanotube growth inside zeolite SAPO-5

Consecutive Aromatic Carbon–Fluorine Bond and Carbon–Hydrogen Bond Activations by Iridium Porphyrins

Consecutive aromatic C–F bond and C–H bond activations of aryl fluorides were achieved by iridium porphyrins to initially give aryl and finally fluoroaryl iridium porphyrins. The C–F bond activation product is generated first, which is the precursor for the C–H bond activation. Both experimental and theoretical results support that the C–F bond is cleaved by iridium porphyrin anion through nucleophilic aromatic substitution, and the C–H bond cleavage is through homolytic aromatic substitution by iridium porphyrin radical followed by hydrogen atom abstraction. Moreover, the <i>meta</i>-fluorophenyl iridium porphyrin is the most thermodynamic stable regioisomers

Supplemental Material - Comprehensive analysis of ferroptosis-related hub gene signatures as a potential pathogenesis and therapeutic target for systemic sclerosis: A bioinformatics analysis

Supplemental Material for Comprehensive analysis of ferroptosis-related hub gene signatures as a potential pathogenesis and therapeutic target for systemic sclerosis: A bioinformatics analysis by Chenmin Wu, Jianwen Liu, Zhihan Chen, Yanfang Wu, and Fei Gao in International Journal of Immunopathology and Pharmacology.</p

Fluevirines E and F, two new alkaloids from <i>Flueggea virosa</i>

Two new alkaloids, fluevirines E (1) and F (2), along with six known Securinega alkaloids, were isolated from the methanol extract of the twigs and leaves of Flueggea virosa. The structures and absolute configurations of the new compounds were elucidated by means of MS, NMR, and ECD analyses. Compound 1 is a new dimeric indole alkaloid while 2 is a new securinega-type alkaloid. The in vitro cytotoxic activities of the isolated alkaloids against several human cancer cell lines and their acetylcholinesterase inhibitory activity were also evaluated. </p

Weekly or biweekly infections of three chickens from a free-range farm in Xiamen, southern China, detected by blood smear or parasite-specific PCR.

<p>Weekly or biweekly infections of three chickens from a free-range farm in Xiamen, southern China, detected by blood smear or parasite-specific PCR.</p

PCR detection of parasite DNAs extracted from chicken blood samples with or without positive identification of gametocytes.

<p><b>A</b>, PCR products amplified using the Ls-coxIIIF2/R2 and Ls-cytbF1/R1 primers, respectively. The numbers on top of the gels are gametocytemia per 1,000 red blood cells (RBCs) after counting 10,000 RBCs. DNAs were extracted from 20 μl infected blood, amplified using the Ls-coxIIIF2/R2 and Ls-cytbF1/R1 primers, respectively, and separated on a 2% agarose gel (4 μl PCR products loaded). DNA ladders of one hundred bp (100–500 bp) are on the left side of the gels. “+” indicates PCR positive; “?” positive with uncertainty; UD, undetectable gametocyte; The figure is representative of two replications of the same results. <b>B</b>, PCR products from microscopic negative samples amplified using the Ls-coxIIIF2/R2 and Ls-cytbF1/R1primers, respectively. <b>C</b>, Electropherograms from four microscopic negative samples by Ls-coxIIIF2/R2 primers showing double peaks in two samples and two nucleotide substitutions in one sample (0315#2).</p

Primer design and detection of diluted DNA samples from an infected chicken.

<p><b>A</b> and <b>B,</b> Aligned primer sequences based on genes encoding mitochondrial cytochrome b (<i>cytb</i>, <b>A</b>) and cytochrome oxidase subunit III (<i>coxIII</i>, <b>B</b>) from <i>L</i>. <i>sabrazesi</i> (NCBI accession No. AB299369.1), <i>Leucocytozoon caulleryi</i> (Accession No. AB302215.1), <i>Haemoproteus columbae</i> (NCBI accession No. FJ168562.1), <i>Plasmodium gallinaceum</i> (Accession No. AB250690.1), and chicken (<i>Gallus gallus domesticus</i>, Accession No. KM096864.1). <b>C</b>, Amplifications of diluted DNA from an infected chicken with known gametocytemia. DNA sample from infected chicken (#2HC with parasitemia of 0.02%) blood obtained from Haicang, Fujian province, was diluted in water at ratios of 1:10; 1:50; 1:200; 1:1,000; 1:5,000; 1:20,000; 1:100,000; 1:500,000; 1:2×10⁶; and 1:1×10⁷ and was amplified using Ls-coxIIIF2/R2 and Ls-cytbF1/R1 primers, respectively. PCR products (4 μl each) were separated on a 2% agarose gel. A DNA band could be easily detected at 1:1,000 dilution using Ls-coxIIIF2/R2, and a band at 1:5,000 could be seen using the Ls-cytbF1/R1 primers. “+” indicates un-diluted DNA control. The figure is representative of two replicates with the same results.</p

Ni₃N/NF as Bifunctional Catalysts for Both Hydrogen Generation and Urea Decomposition

Oxygen evolution reaction (OER) has a high overpotential, which can significantly reduce the energy efficiency in water decomposition. Using urea oxidation reaction (UOR) to replace OER has been a feasible and energy-saving approach because of its lower electrode potential. Furthermore, UOR is also an important process in wastewater treatment. This paper successfully synthesizes a high-performance bifunctional catalyst for urea electrolysis. The catalyst is nickel nitride bead-like nanospheres array supported on Ni foam (Ni3N/NF). Several characterization methods are used to analyze the catalyst’s morphology, structure, and composition as well as catalytic activity/stability, including X-ray diffraction, scanning electron microscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, and electrochemical methods (cyclic voltammetry, linear sweep voltammetry, electrochemical impedance spectroscopy, and CAM). A concurrent two-electrode electrolyzer (Ni3N/NF∥Ni3N/NF) is constructed and used to validate the catalyst performance, and the results show that the cell achieves 100 mA·cm–2 at 1.42 V, while the cell voltage of Pt/C∥IrO2 is 1.60 V, indicating that the Ni3N/NF catalyst is superior to precious metals

Synergistic Inorganic–Organic Dual-Additive Electrolytes Enable Practical High-Voltage Lithium-Ion Batteries

Severe electrolyte decomposition under high voltage can easily lead to degradation of the performance of lithium-ion batteries, which has become a major obstacle to the practical application of high-energy-density batteries. To solve these problems, a dual-functional electrolyte additive comprising inorganic lithium difluorophosphate (LiDFP) and organic 1,3,6-hexanetrinitrile (HTN) was designed and employed to improve the performance of high-voltage Si@C/LiNi0.5Mn1.5O4 full batteries. LiDFP with a lower LUMO energy than the solvent in the electrolyte takes priority in reduction, facilitating the formation of a dense and stable film on the anode, effectively suppressing side reactions of the electrolyte and aiding tolerance to the volume expansion of the Si@C electrode. Additionally, the lower HOMO energy of HTN can improve the oxidation resistance of the electrolyte, with the CN functional group of HTN helping to remove the trace water and the byproduct HF from the electrolyte. The Si@C/LiNi0.5Mn1.5O4 full battery with 1 wt % LiDFP and 1 wt % HTN in 1.0 M LiPF6 traditional electrolyte delivers high capacity retention of 91.57% after 150 cycles at 0.2C, compared to 34.58% capacity retention without any additives. Moreover, the Coulombic efficiency of batteries with electrolyte additives can reach 99.75% on average, compared to their counterparts at ∼96.54%. The synergistic effect of LiDFP and HTN provides a promising strategy for enhancing the performance of high-voltage batteries for practical industrialization

Monitoring the Prevalence of <i>Leucocytozoon sabrazesi</i> in Southern China and Testing Tricyclic Compounds against Gametocytes

<div><p><i>Leucocytozoon</i> parasites infect many species of avian hosts, including domestic chicken, and can inflict heavy economic loss on the poultry industry. Two major species of <i>Leucocytozoon</i> parasites have been reported in China, <i>L</i>. <i>sabrazesi</i> and <i>L</i>. <i>caulleryi</i>, although <i>L</i>. <i>sabrazesi</i> appears to be more widespread than <i>L</i>. <i>caulleryi</i> in southern China. The traditional method for detecting <i>Leucocytozoon</i> infection is microscopic examination of blood smears for the presence of mature gametocytes in circulation, which may miss infections with low parasitemia (gametocytemia) or immature gametocytes. Here we developed a PCR-based method to monitor <i>L</i>. <i>sabrazesi</i> infections at seven sites in four provinces of China after testing two PCR primer pairs based on parasite mitochondrial cytochrome b (<i>cytb</i>) and cytochrome c oxidase III (<i>coxIII</i>) genes. We compared the results of PCR detection with those of microscopic observation. As expected, the PCR assays were more sensitive than microscope examination in detecting <i>L</i>. <i>sabrazesi</i> infection and were able to detect parasite DNA after gametocytes disappeared in the blood stream. Using these methods, we investigated monthly dynamics of <i>L</i>. <i>sabrazesi</i> in chickens from a free-range farm in Xiamen, Fujian province of China, over one year. Our results showed that chickens were infected with <i>L</i>. <i>sabrazesi</i> year-round in southern China. Finally, we tested several compounds for potential treatment of <i>Leucocytozoon</i> infections, including primaquine, ketotifen, clomipramine hydrochloride, desipramine hydrochloride, sulfaquinoxaline, and pyrimethamine. Only primaquine had activity against <i>L</i>. <i>sabrazesi</i> gametocytes. Our results provide important information for controlling parasite transmission in southern China and disease management.</p></div