Abstract
Combinatorial screening using precipitation methods at room temperature can lead to a great diversity of carboxylate based Metal Organic Frameworks (MOFs) including already known or original porous solids. The investigation of the synthesis of MOFs in different solvent and solvent mixtures includes the use of solvents such as alcohols and tetrahydrofuran (THF) which would greatly facilitate large scale production. We also show the application of Principal Component Analysis (PCA) and clustering techniques on large libraries of XRD diffraction files in order to identify classes of similar phases and peculiar phases. The combinatorial screening of 105 samples in the La/btc system has led to the identification of two phases which are solvent depending. On the La(btc) compound, the CO2 adsorption measurements reveal a guest-host interactions as supported by XRD phase transformation upon thermal treatment. The mass transport can be assigned to a “single file diffusion” regime due to the one dimensional channel porous structure associated to small pore size.
Keywords: Adsorption, CO2, high throughput, lanthanide, metal organic frameworks, porous solids, solvents, principal component analysis, clustering techniques, thermal treatment, secondary building units, cations, linker, topology, complex mixtures, polar protic solvemts, diffraction, vectors, amorphous compounds, dehydration, clustering methods, linkage distance
Related Journals
Current Computer-Aided Drug Design
3