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End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction.
Adv Sci (Weinh)
January 2025
DP Technology, Beijing, 100080, China.
Powder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most automated method only achieved at coarse-grained level. The more difficult and important task of fine-grained crystal structure prediction from PXRD remains unaddressed.
View Article and Find Full Text PDFStructural design and evolution of one-dimensional Cu hydrogen-bonded organic framework for catalyzing the rapid decomposition of ammonium perchlorate.
J Hazard Mater
December 2024
College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China. Electronic address:
Enhancing the decomposition rate of ammonium perchlorate (AP), the most common oxidizer in solid propellants, is important for improving propellant performance. Metal organic frameworks (MOFs) have been developed as key materials for catalyzing AP decomposition, as they can achieve good dispersion of active sites through in-situ decomposition. Despite having considerable potential, the structural transformation process and catalytic performance of MOFs in AP decomposition are still unclear, which seriously hinders their application in the field of AP decomposition.
View Article and Find Full Text PDFPhotocatalytic Dehalogenation of Aryl Halides Mediated by the Flexible Metal-Organic Framework MIL-53(Cr).
Angew Chem Int Ed Engl
January 2025
Technische Universitat Dresden, Inorganic Chemistry I, GERMANY.
The catalytic potential of flexible metal-organic frameworks (MOFs) remains underexplored, particularly in solution-phase reactions. This study employs MIL-53(Cr), a prototypical "breathing" MOF capable of structural adaptation via pore size modulation, as a photocatalyst for the dehalogenation of aryl halides. Powder X-ray diffraction and pair distribution function analyses reveal that organic solvents influence pore opening, while substrates and products dynamically adjust the framework configuration during catalysis.
View Article and Find Full Text PDFSegregation of Constitutional Isomers of Some Aromatic Amines Exploiting the Changes of Photo-Luminescence Behaviour of Isoreticular Metal-Organic Frameworks.
Chem Asian J
January 2025
Jadavpur University, Department of Chemistry, INDIA.
Three different two dimensional Cd(II)-based metal-organic frameworks (MOFs) have been synthesized by utilizing same N,N'-donor ligand and three different functionalized dicarboxylate linkers namely isophthalate, 5-nitroisophthalate and 5-hydroxyisophthalate for compound 1, 2 and 3 respectively. The compounds that are isoreticular bi-walled 2D frameworks, show dual fluorescence emission spectra for their π-π* and n-π* excitation. Compound 1 is consists of unsubstituted bridging isophthalate whereas 2 and 3 are made with bridging isophthalate that are substituted by electron withdrawing -NO2 group and electron donating -OH group respectively.
View Article and Find Full Text PDFConversion of Flexible Spin Crossover Metal-Organic Frameworks Macrocrystals to Nanocrystals Using Ultrasound Energy: A Study on Structural Integrity by MicroED and Charge-Transport Properties.
Small
December 2024
IMDEA Nanociencia, Ciudad Universitaria de Cantoblanco, C/ Faraday 9, Madrid, 28049, Spain.
Metal-Organic Frameworks (MOFs) attract attention for their intrinsic porosity, large surface area, and functional versatility. To fully utilize their potential in applications requiring precise control at smaller scales, it is essential to overcome challenges associated with their bulk form. This is particularly difficult for 3D MOFs with spin crossover (SCO) behavior, which undergo a reversible transition between high-spin and low-spin states in response to external stimuli.
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