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http://dx.doi.org/10.1021/acs.chemrev.5b00321 | DOI Listing |
J Org Chem
September 2025
State Key Laboratory of Chemical Resource Engineering, Institute of Computational Chemistry, College of Chemistry, Beijing University of Chemical Technology, Beijing 100029, China.
The -di(2-pyridyl)arenes, featuring a unique structure, hold significant promise for applications in fluorescent probes, synthetic nanoparticle stabilizers, and chemical synthesis. The mechanism of Ru-catalyzed decarboxylation and heteroarylation reactions of aryl carboxylic acids to access -dipyridylarenes was elucidated using DFT calculations, which involved C-H bond activation, oxidative addition, reductive elimination, and decarboxylation processes to form -di(2-pyridyl)arenes. The rate-determining step of the reaction is the second reductive elimination step with an energy barrier of 27.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2025
Masaryk University, Faculty of Science, Department of Chemistry, Kotlářská 2, Brno, 611 37, Czech Republic.
Structural and magnetic properties of ultra-small tetrahedron-shaped iron oxide nanoparticles were investigated using density functional theory. Tetrahedral and truncated tetrahedral models were considered in both non-functionalized form and with surfaces passivated by pseudo-hydrogen atoms. The focus on these two morphologies reflects their experimental relevance at this size scale and the feasibility of performing fully relaxed, atomistically resolved first-principles simulations.
View Article and Find Full Text PDFSmall Methods
September 2025
Department of Biomedical Engineering, College of Future Technology, Peking University, Beijing, 100871, China.
Understanding the brain's complexity and developing treatments for its disorders necessitates advanced neural technologies. Magnetic fields can deeply penetrate biological tissues-including bone and air-without significant attenuation, offering a compelling approach for wireless, bidirectional neural interfacing. This review explores the rapidly advancing field of magnetic implantable devices and materials designed for modulation and sensing of the brain.
View Article and Find Full Text PDFJ Mater Chem B
September 2025
Department of Chemistry, University of Waterloo, 200 University Ave. West, Waterloo, ON N2L 3G1, Canada.
Conjugated polymer nanoparticles (CPNs), especially poly(-phenylene ethynylene) nanoparticles (PPE-NPs), are promising candidates for bio-imaging due to their high photostability, adjustable optical characteristics, and biocompatibility. Despite their potential, the fluorescence mechanisms of these nanoparticles are not yet fully understood. In this work, we modeled a spherical PPE-NP in a water environment using 30 PPE dimer chains.
View Article and Find Full Text PDFAnal Chem
September 2025
College of Natural Resources and Environment, South China Agricultural University, Guangzhou 510642, China.
A series of molecular logic gates with multiple biocomputing capabilities have been successfully fabricated by using four antibiotic residues [tetracycline (TET), chloramphenicol (CHL), kanamycin (KAN), and streptomycin (STR)] as inputs. The lateral flow strip biosensor was utilized to realize the visual and portable sensing of logic events. Four basic logic gates (OR, AND, XOR, and INHIBIT) and three cascade logic circuits (OR-INHIBIT-AND, 3AND-OR, and XOR-INHIBIT-OR-AND) were constructed.
View Article and Find Full Text PDF