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Crystal size: Versus paddle wheel deformability: Selective gated adsorption transitions of the switchable metal-organic frameworks DUT-8(Co) and DUT-8(Ni) / S. Ehrling [et al.] // J. Mater. Chem. A. - 2019. - Vol. 7, Is. 37. - P. 21459-21475, DOI 10.1039/c9ta06781g. - Cited References: 106. - The authors thank DFG (FOR 2433) for financial support. We thank HZB for the allocation of synchrotron radiation beam-time and financial support. PP, TW and TH used high performance facilities of ZIH Dresden. TW thanks the European Social Funds for Germany for a PhD fellowship. . - ISSN 2050-7488
Кл.слова (ненормированные):
Cobalt -- Crystallite size -- Density functional theory -- Dichloromethane -- Inclusions -- Nickel -- Organometallics -- Particle size -- Physisorption -- Single crystals -- Wheels -- X ray powder diffraction
Аннотация: Switchable pillared layer metal–organic frameworks M2(2,6-ndc)2(dabco) (DUT-8(M), M = Ni, Co, 2,6-ndc = 2,6-naphthalenedicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]octane, DUT – Dresden University of Technology) were synthesised in two different crystallite size regimes to produce particles up to 300 μm and smaller particles around 0.1 μm, respectively. The textural properties and adsorption-induced switchability of the materials, obtained from both syntheses, were studied by physisorption of N2 at 77 K, CO2 at 195 K and n-butane at 273 K, revealing pronounced differences in adsorption behavior for Ni and Co analogues. While the smaller nano-sized particles (50–200 nm) are rigid and show no gating transitions confirming the importance of crystallite size, the large particles show pronounced switchability with characteristic differences for the two metals resulting in distinct recognition effects for various gases and vapours. Adsorption of various vapours demonstrates consistently a higher energetic barrier for the “gate opening” of DUT-8(Co) in contrast to DUT-8(Ni), as the “gate opening” pressure for Co based material is shifted to a higher value for adsorption of dichloromethane at 298 K. Evaluation of crystallographic data, obtained from single crystal and powder X-ray diffraction analysis, showed distinct geometric differences in the paddle wheel units of the respective MOFs. These differences are further disclosed by solid-state UV-vis, FT-IR and Raman spectroscopy. Magnetic properties of DUT-8(Co) and DUT-8(Ni) were investigated, indicating a high-spin state for both materials at room temperature. Density functional theory (DFT) simulations confirmed distinct energetic differences for Ni and Co analogues with a higher energetic penalty for the structural “gate opening” transformation for DUT-8(Co) compared to DUT-8(Ni) explaining the different flexibility behaviour of these isomorphous MOFs.

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Держатели документа:
Department of Inorganic Chemistry, Technische Universitat Dresden, Bergstrasse 66, Dresden, 01069, Germany
University of Sofia, Faculty of Chemistry and Pharmacy, Sofia, 1126, Bulgaria
Leibniz Institute for Solid State and Materials Research, IFW Dresden, Helmholtz-strasse 20, Dresden, 01069, Germany
Wilhelm-Ostwald-Institute of Physical and Theoretical Chemistry, Faculty for Chemistry and Mineralogy, Leipzig University, Leipzig, 04103, Germany
Helmholtz-Zentrum Dresden-Rossendorf, Institute of Resource Ecology, Research Site Leipzig, Permoserstr. 15, Leipzig, 04318, Germany
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk, 660041, Russian Federation
Institute of Automation and Electrometry of the SB RAS, Novosibirsk, 630090, Russian Federation
Research Group Macromolecular Crystallography, Helmholtz-Zentrum Berlin fur Materialien und Energie, Albert-Einstein-Stra?e 15, Berlin, 12489, Germany
Department of Theoretical Chemistry, Technische Universitat Dresden, Berg-strasse 66, Dresden, 01069, Germany

Доп.точки доступа:
Ehrling, S.; Senkovska, I.; Bon, V.; Evans, J. D.; Petkov, P.; Krupskaya, Y.; Kataev, V.; Wulf, T.; Krylov, A. S.; Крылов, Александр Сергеевич; Vtyurin, A. N.; Втюрин, Александр Николаевич; Krylova, S. N.; Крылова, Светлана Николаевна; Adichtchev, S.; Slyusareva, E.; Weiss, M. S.; Buchner, B.; Heine, T.; Kaskel, S.
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    Ultra-broad-band-excitable Cu(I)-based organometallic halide with near-unity emission for light-emitting diode applications / J. Huang, B. Su, E. Song [et al.] // Chem. Mater. - 2021. - Vol. 33, Is. 12. - P. 4382-4389, DOI 10.1021/acs.chemmater.1c00085. - Cited References: 43. - This research was supported by the National Natural Science Foundation of China (Grant Nos. 51961145101 and 51972118), the Fundamental Research Funds for the Central Universities (D2190980), the Guangzhou Science and Technology Project (202007020005), International Cooperation Project of National Key Research and Development Program of China (2021YFE0105700), and the Local Innovative and Research Teams Project of Guangdong Pearl River Talents Program (2017BT01X137). The reported study was also funded by RFBR according to research project no. 19-52-80003 . - ISSN 0897-4756
   Перевод заглавия: Металлоорганический галогенид на основе Cu (I) со сверхширокополосным возбуждением и излучением с квантовым выходом близким к единице для применения в светодиодах
Кл.слова (ненормированные):
Crown ethers -- Hybrid materials -- Light -- Luminescence -- Metal halide lamps -- Metal halides -- Organic light emitting diodes (OLED) -- Organometallics -- Sodium compounds -- Application prospect -- Excitation characteristics -- Green emission bands -- High color rendering index -- Luminescence mechanisms -- Luminescent material -- Photoluminescence quantum yields -- White light emitting diodes -- Copper compounds
Аннотация: Low-dimensional hybrid metal halides demonstrate broad-band emission and high photoluminescence quantum yield (PLQY) acting as excellent candidates for a new generation of luminescent materials in lighting fields. However, most luminescent metal halides can only be excited by ultraviolet radiation, and the discovery of high-efficient emitters with broad-band excitation characteristics, especially upon efficient blue light irradiation, is a challenge. Herein, a zero-dimensional (0D) Cu(I)-based organometallic halide (18-crown-6)2Na2(H2O)3Cu4I6 (CNCI) was prepared with a green emission band centered at 536 nm and a near-unity PLQY (91.8%) upon excitation of 450 nm. Importantly, the ultrabroad excitation band covering a 300-500 nm range was observed in CNCI, and the luminescence mechanism has been discussed in detail. A white light-emitting diode (WLED) was fabricated with high luminous efficiency of 156 lm/W and a high color rendering index of 89.6. This work provides guidance for designing high-performance luminescent metal halides with suitable excitation characteristics and also promotes the application prospects of such materials in WLED fields.

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Держатели документа:
The State Key Laboratory of Luminescent Materials and Devices, Guangdong Provincial Key Laboratory of Fiber Laser Materials and Applied Techniques, School of Materials Science and Engineering, South China University of Technology, Guangzhou, 510641, China
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Research and Development Department, Kemerovo State University, Kemerovo, 650000, Russian Federation

Доп.точки доступа:
Huang, J.; Su, B.; Song, E.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Xia, Z.
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Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions / A. E.J. Hoffman, I. Senkovska, J. Wieme [et al.] // J. Mater. Chem. A. - 2022. - Vol. 10, Is. 33. - P. 17254-17266, DOI 10.1039/d2ta01678h. - Cited References: 80. - This work was financially supported by the Fund for Scientific Research Flanders (FWO), the Research Board of the Ghent University (BOF), the Deutsche Forschungsgemeinschaft (DFG, project number 448809307), and the Russian Foundation for Basic Research (RFBR, project number 21-52-12018). The authors thank Kerstin Zechel for sample synthesis. The computational resources and services used in this work were provided by the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government . - ISSN 2050-7488
Кл.слова (ненормированные):
Calculations -- Crystalline materials -- Lattice vibrations -- Phonons -- Vibration analysis -- Ab initio -- Building blockes -- Dynamics calculations -- Low-frequency phonon -- Metalorganic frameworks (MOFs) -- Phase transition mechanisms -- Porous crystals -- Rigid unit modes -- Terahertz spectrum -- Unfoldings -- Organometallics
Аннотация: Phase transitions in flexible metal-organic frameworks or soft porous crystals are mediated by low-frequency phonons or rigid-unit modes. The alteration of specific building blocks may change the lattice dynamics of these frameworks, which can influence the phase transition mechanism. In this work, the impact of building block substitution on the rigid-unit modes in flexible MIL-53 analogs with a winerack topology will be investigated via ab initio lattice dynamics calculations. First, the accuracy of the theoretical simulations is verified via experimental Raman measurements, which provide unique fingerprint vibrations in the terahertz range to characterize the phase transition. Following analysis of the low-frequency vibrations shows that there exists a set of universal rigid-unit modes inducing translations and/or rotations of the building blocks. The theoretical results demonstrate that linker substitutions have a large effect on the rigid-unit mode frequencies, whereas this is less so for inorganic chain substitutions. These findings may help to rationally tune the phonon frequencies in soft porous crystals.

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Держатели документа:
Center for Molecular Modeling, Ghent University, Technologiepark 46, Zwijnaarde, 9052, Belgium
Inorganic Chemistry I, Technische Universitat Dresden, Bergstra?e 66, Dresden, 01187, Germany
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Hoffman, A. E.J.; Senkovska, I.; Wieme, J.; Krylov, A. S.; Крылов, Александр Сергеевич; Kaskel, S.; Van Speybroeck, V.
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