Ruthenium(II) Tris(2,2′-bipyridine)-Templated Zinc(II) 1,3,5-Tris(4-carboxyphenyl)benzene Metal Organic Frameworks: Structural Characterization and Photophysical Properties

2013 ◽  
Vol 53 (1) ◽  
pp. 160-166 ◽  
Author(s):  
Christi L. Whittington ◽  
Lukasz Wojtas ◽  
Randy W. Larsen
Keyword(s):  
Structural Characterization ◽  
Photophysical Properties ◽  
Metal Organic Frameworks ◽  
Metal Organic

scholarly journals Exciton Coupling and Conformational Changes Impacting the Excited State Properties of Metal Organic Frameworks

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4230
Author(s):  
Andreas Windischbacher ◽  
Luca Steiner ◽  
Ritesh Haldar ◽  
Christof Wöll ◽  
Egbert Zojer ◽  
...  
Keyword(s):  
Conformational Changes ◽  
Photophysical Properties ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Red Shift ◽  
Light Emitting ◽  
Light Emitting Devices ◽  
Exciton Coupling ◽  
Metal Organic ◽  
Crystalline Metal

In recent years, the photophysical properties of crystalline metal-organic frameworks (MOFs) have become increasingly relevant for their potential application in light-emitting devices, photovoltaics, nonlinear optics and sensing. The availability of high-quality experimental data for such systems makes them ideally suited for a validation of quantum mechanical simulations, aiming at an in-depth atomistic understanding of photophysical phenomena. Here we present a computational DFT study of the absorption and emission characteristics of a Zn-based surface-anchored metal-organic framework (Zn-SURMOF-2) containing anthracenedibenzoic acid (ADB) as linker. Combining band-structure and cluster-based simulations on ADB chromophores in various conformations and aggregation states, we are able to provide a detailed explanation of the experimentally observed photophysical properties of Zn-ADB SURMOF-2: The unexpected (weak) red-shift of the absorption maxima upon incorporating ADB chromophores into SURMOF-2 can be explained by a combination of excitonic coupling effects with conformational changes of the chromophores already in their ground state. As far as the unusually large red-shift of the emission of Zn-ADB SURMOF-2 is concerned, based on our simulations, we attribute it to a modification of the exciton coupling compared to conventional H-aggregates, which results from a relative slip of the centers of neighboring chromophores upon incorporation in Zn-ADB SURMOF-2.

scholarly journals The nanoscaled metal-organic framework ICR-2 as a carrier of porphyrins for photodynamic therapy

2018 ◽  
Vol 9 ◽  
pp. 2960-2967 ◽  
Author(s):  
Jan Hynek ◽  
Sebastian Jurík ◽  
Martina Koncošová ◽  
Jaroslav Zelenka ◽  
Ivana Křížová ◽  
...  
Keyword(s):  
Inorganic Chemistry ◽  
Photodynamic Therapy ◽  
Photophysical Properties ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Biological Applications ◽  
Nanoparticle Surface ◽  
Metal Organic ◽  
Unsaturated Metal Sites ◽  
First Time

Nanosized porphyrin-containing metal-organic frameworks (MOFs) attract considerable attention as solid-state photosensitizers for biological applications. In this study, we have for the first time synthesised and characterised phosphinate-based MOF nanoparticles, nanoICR-2 (Inorganic Chemistry Rez). We demonstrate that nanoICR-2 can be decorated with anionic 5,10,15,20-tetrakis(4-R-phosphinatophenyl)porphyrins (R = methyl, isopropyl, phenyl) by utilizing unsaturated metal sites on the nanoparticle surface. The use of these porphyrins allows for superior loading of the nanoparticles when compared with commonly used 5,10,15,20-tetrakis(4-carboxyphenyl)porphyrin. The nanoICR-2/porphyrin composites retain part of the free porphyrins photophysical properties, while the photodynamic efficacy is strongly affected by the R substituent at the porphyrin phosphinate groups. Thus, phosphinatophenylporphyrin with phenyl substituents has the strongest photodynamic efficacy due to the most efficient cellular uptake.

scholarly journals Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach

2016 ◽  
Vol 18 (36) ◽  
pp. 25176-25182 ◽  
Author(s):  
Liam Wilbraham ◽  
François-Xavier Coudert ◽  
Ilaria Ciofini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Metal Organic Frameworks ◽  
Time Dependent ◽  
Functional Theory ◽  
Metal Organic

Photoluminescence of zinc and cadmium-based metal–organic frameworks has been characterized using density functional theory (DFT) and time-dependent DFT.

scholarly journals 2D Porphyrinic Metal-Organic Frameworks Featuring Rod-Shaped Secondary Building Units

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2955
Author(s):  
Rory Elliott ◽  
Aoife A. Ryan ◽  
Aviral Aggarwal ◽  
Nianyong Zhu ◽  
Friedrich W. Steuber ◽  
...  
Keyword(s):  
Photophysical Properties ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Separation ◽  
Potential Applications ◽  
Secondary Building Units ◽  
Metal Organic ◽  
Solvent Molecules

Metal-organic frameworks (MOFs) encompass a rapidly expanding class of materials with diverse potential applications including gas storage, molecular separation, sensing and catalysis. So-called ‘rod MOFs’, which comprise infinitely extended 1D secondary building units (SBUs), represent an underexplored subclass of MOF. Further, porphyrins are considered privileged ligands for MOF synthesis due to their tunable redox and photophysical properties. In this study, the CuII complex of 5,15-bis(4-carboxyphenyl)-10,20-diphenylporphyrin (H2L-CuII, where H2 refers to the ligand’s carboxyl H atoms) is used to prepare two new 2D porphyrinic rod MOFs PROD-1 and PROD-2. Single-crystal X-ray analysis reveals that these frameworks feature 1D MnII- or CoII-based rod-like SBUs that are coordinated by labile solvent molecules and photoactive porphyrin moieties. Both materials were characterised using infrared (IR) spectroscopy, powder X-ray diffraction (PXRD) spectroscopy and thermogravimetric analysis (TGA). The structural attributes of PROD-1 and PROD-2 render them promising materials for future photocatalytic investigations.

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