The higher acenes and azaacenes (>(aza)heptacenes) are fascinating, yet elusive materials. Their reactivity and sensitivity increases concomitantly with their size. In recent years, confinement techniques, that is isolation of acenes in matrices and on surfaces, has surpassed solution-based chemistry with respect to accessing the larger (hetero)acenes at the price of the accessibility of no more than a couple thousands of molecules. Isolating acenes in bulk quantities and in processable form is vital for applications in organic electronics as well as from a viewpoint from basic research. In this Perspective, we will discuss after a short historical outline their degradation pathways, and then will selectively highlight recent efforts in stabilizing soluble (aza)acenes.
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http://dx.doi.org/10.1021/jacs.4c03484 | DOI Listing |
J Fluoresc
January 2025
Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology, Vellore -14, Tamil Nadu, India.
This study addresses the critical issue of irreversible oxidation in hypochlorite (ClO⁻) sensing by a phenothiazine-based compound, which typically leads to the probe's degradation and loss of functionality. We introduce a novel fluorescence probe, (2-(5-(10 H-phenothiazin-10-yl)thiophen-2-yl)-1 H-benzo[d]imidazol-6-yl)(phenyl)methanone (PTH-BP), specifically designed to enhance ClO⁻ detection efficiency. PTH-BP exhibits strong aggregation-induced emission (AIE), emitting deep orange fluorescence at 620 nm with a large Stokes shift of 195 nm, and achieves an impressive detection limit of 1 nM in ACN/PBS buffer solutions.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Central European Institute of Technology, Masaryk University, Kamenice 5, CZ-62500 Brno, Czech Republic.
Understanding the molecular mechanisms of pore formation is crucial for elucidating fundamental biological processes and developing therapeutic strategies, such as the design of drug delivery systems and antimicrobial agents. Although experimental methods can provide valuable information, they often lack the temporal and spatial resolution necessary to fully capture the dynamic stages of pore formation. In this study, we present two novel collective variables (CVs) designed to characterize membrane pore behavior, particularly its energetics, through molecular dynamics (MD) simulations.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Grupo de Química Computacional y Teórica (QCT-USFQ), Departamento de Ingeniería Química, Universidad San Francisco de Quito, Diego de Robles y Vía Interoceánica, Quito 17-1200-841, Ecuador.
A theoretical description of various [AeX] (Ae = Be-Ba, X = F-I) systems, some of which have been reported in the literature to bear an unusual quadruple bond between the metal and the halogen, is provided based on both (i) the localization of the Fermi hole and (ii) the topological analysis of the one-electron density. Insights into the bond order of various [AeX] systems are inferred on the basis of the number of electrons localized in the bond basin, the topology of the Fermi hole information computed along the bond axis, and the delocalization index. The results suggest that the [AeX] molecules present a bond with attributes closer to a classical dative bond than to a multiple one, being characterized by large stabilization due to the electrostatic interaction between the polarized metal and the halogen anion.
View Article and Find Full Text PDFTranspl Infect Dis
January 2025
Division of Public Health, Infectious Diseases, and Occupational Medicine, Mayo Clinic, Rochester, Minnesota, USA.
Background: Multiple outpatient therapies have been developed for COVID-19 in high-risk individuals, but solid organ transplant (SOT) recipients were not well represented in controlled clinical trials. To date, few comparative studies have evaluated outcomes between outpatient therapies in this population.
Methods: We performed a retrospective cohort study using de-identified administrative claims data from OptumLabs Data Warehouse.
Chemistry
January 2025
East China University of Science and Technology, School of Material Science & Engineering, P.O. Box 289, 130 Meilong Rd., 200237, Shanghai, CHINA.
Silicon/carbon (Si/C) materials have achieved commercial applications as a solution to the problems of large volume expansion and short lifespan of silicon-based anodes in lithium-ion batteries. However, the potential risk of structural fracture and localized differences in surface adsorption properties lead to difficulties in maintaining the structural integrity of Si/C anodes using conventional binders during repeated lithiation/delithiation. Herein, an aqueous binder (PVA-g-M) based on polyvinyl alcohol (PVA) grafted methacrylic acid (MAA) obtained by self-emulsifyingemulsion polymerization is reported.
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