Metal-organic frameworks (MOFs) are coordination polymers which feature high sorption capacity for many small molecules. MOFs show high promise for separation of gases, purification of water, liquid and gaseous fuels, food, in catalysis and biomedicine. Aluminum MOFs, Al-MOFs feature structural versatility, high surface and pore volume, excellent thermal and chemical stability, and sorption capacity and selectivity. MIL-53(Al) is a microporous Al-MOF known for more than 15 years as one of the benchmark MOFs and the benchmark Al-MOF. It was extensively studied as sorbent, catalyst, chemo-sensor material, and active ingredient of composite functional nanomaterials. Basolite A100 is a commercially available Al-MOF with framework of MIL-53(Al), which received much attention in recent years for emerging technologies of purification of gases, water, and fuels by sorption/desorption. In structural studies of MOFs and their complexes with molecules, powder XRD is one of major methods. However, using XRD for quantitative analysis of MOFs and especially their complexes is difficult.<br/>Recently, we reported formation of several stoichiometric adsorption complexes of Basolite A100 with dimethyl sulfoxide (DMSO) and water. We also investigated optical transitions (absorption of light and fluorescence) of the three distinct types in Basolite A100 and these complexes.<br/>For the first time, analysis of structure of crystalline lattice and “breathing” of MIL-53 framework of Basolite A100 upon formation of these complexes is presented. It is facilely conducted using Rietveld refinement of XRD patterns by MAUD software program. Basolite A100 shows different stoichiometry of adsorption complexes with water than MIL-53(Al). Further, we report quantitative XRD of adsorption complexes, based on accurate modification of published structural files. Finally, chemical bonding and structural breathing" in complexes of MIL-53(Al) with water and DMSO are analyzed by density functional theory (DFT) computations.

Understanding structure, “breathing” of MIL-53(Al) framework, and bonding in complexes with DMSO and water: Rietveld analysis, quantitative XRD, and DFT calculations

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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