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http://dx.doi.org/10.1103/physrevc.53.1911 | DOI Listing |
J Am Chem Soc
March 2025
Department of Chemistry, and the Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration and Reconstruction, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong 999077, PR China.
Research on room temperature phosphorescence (RTP) of metal-organic frameworks (MOFs) has been rapidly developed in recent years. However, it is still challenging to realize long-wavelength RTP (>580 nm). In this article, a new strategy is proposed to achieve the red-shifted RTP through constructing dual-ligand MOFs.
View Article and Find Full Text PDFJ Chem Theory Comput
March 2025
Department of Chemistry, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. However, as the temperature rises, interactions between electronic states and lattice vibrations accelerate spin relaxation, significantly limiting their practical applications. Recently, ab initio simulations have made it possible to advance our understanding of phonon-induced magnetic relaxation, but significant deviations from the experiments have often been observed.
View Article and Find Full Text PDFLangmuir
March 2025
Jiangxi Province Key Laboratory of Light Alloy, School of Advanced Manufacturing, Nanchang University, Nanchang 330031, P.R. China.
Herein, a superhydrophobic surface was designed and fabricated based on the "lotus effect" construction mechanism. The zeolitic imidazolate framework (ZIF-90) micro-nanoparticles were initially synthesized via a one-pot method, combined with long-chain stearic acid (STA), and subsequently embedded in polyvinyl butyral (PVB) to form a superhydrophobic surface at room temperature. The superhydrophobic surface demonstrated mechanical stability and retained its superhydrophobicity with a water contact angle (CA) greater than 150°, even at a wear distance of 400 cm.
View Article and Find Full Text PDFInorg Chem
March 2025
Institut des Molécules et Matériaux du Mans (IMMM)─UMR 6283 CNRS, Le Mans Université, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9, France.
Describing the crystal structure of disordered materials with mixed-occupancy crystallographic sites is essential for understanding their physicochemical properties and designing new materials tuned to their targeted functionalities. Here, we investigate the structure of RbMOF (M = Nb, Ta) pyrochlore-type oxyfluorides using a multimodal approach that combines experimental and computational techniques. Rietveld structural refinement of powder X-ray powder diffraction (PXRD) data confirmed that these oxyfluorides are isostructural, and their average crystal structure is disordered.
View Article and Find Full Text PDFJ Am Chem Soc
March 2025
CAS Key Laboratory of Molecular Nanostructure and Nanotechnology, CAS Research/Education Center for Excellence in Molecular Sciences, Beijing National Laboratory for Molecular Sciences (BNLMS), Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Surface-catalyzed polymerization is crucial in both chemical science and industrial manufacturing, yet achieving regioselective radical polymerization on the surface remains challenging. Here, we demonstrate the regioselective Ullmann polymerization of nonsymmetrical 2,8-dibromoquinoline (DBQ) on an Au(111) surface. By combining scanning tunneling microscopy, density functional theory calculations, and kinetic modeling, we reveal the regioselectivity and its evolution with surface temperature at the molecular level.
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