Dataset Information

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

ABSTRACT: 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.

SUBMITTER: Elliott R

PROVIDER: S-EPMC8156857 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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

Elliott Rory R Ryan Aoife A AA Aggarwal Aviral A Zhu Nianyong N Steuber Friedrich W FW Senge Mathias O MO Schmitt Wolfgang W

Molecules (Basel, Switzerland) 20210516 10

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 Cu<sup>II</sup> complex of 5,1 ...[more]

PMID: 34065664

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Project description:Covalent organic frameworks (COFs) are a class of crystalline porous materials distinctively built solely from organic elements, carbon, oxygen, hydrogen, and often nitrogen or boron. They form light, mechanically rigid, and chemically stable networks that have many advantages, but their low solubility and poor processability create issues with developing large-scale films or membranes. Two-dimensional (2D) COFs possess periodic porous crystallinity, functionality, modularity, and layered one-dimensional (1D) transport channels. All of these traits, along with the semiconducting properties of selected COFs, make them interesting candidates for integration in optoelectronic devices. Therefore, it is still a challenge to explore computationally and structurally the semiconductivity of COFs and to determine their final potential. Herein, we report on the possible semiconducting properties and results of polyimide-COF materials using density functional theory calculations. Our analysis includes monolayers and multilayers (AA- and AB-stacked modes) of mellitic triimide frameworks designed from mellitic trianhydride (MTA) as the main building knot, including MTI-TAPB-COF, which was previously synthesized from the condensation reaction of MTA and 1,3,5-tris(4-aminophenyl)benzene (TAPB), and other previously unreported structures based on MTA. Respective frameworks have been selected due to the difference in building block symmetry (C3 + C2 and C3 + C3) and different chemical linkages, either by benzene or by pyridine rings. We find the polyimide multilayers to be stable and with varying electronic properties. The finite band gap exhibited by every structure (monolayer and stacked) was sensitive to atomic arrangement. Stacking introduces dispersion to an otherwise flat band structure of the materials, which appeared to be highly sensitive to stacking direction. The effect of stacking was similar for each COF, but the magnitude of band structure change was different and dependent on the symmetry of the building blocks.

Dataset Information

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

Publications

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

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