Schneider, Christian published the artcileRetrofitting metal-organic frameworks, Related Products of nitriles-buliding-blocks, the main research area is computational retrofitting metal organic framework density functional theory.
The post-synthetic installation of linker mols. between open-metal sites (OMSs) and undercoordinated metal-nodes in a metal-organic framework (MOF) – retrofitting – has recently been discovered as a powerful tool to manipulate macroscopic properties such as the mech. robustness and the thermal expansion behavior. So far, the choice of cross linkers (CLs) that are used in retrofitting experiments is based on qual. considerations. Here, we present a low-cost computational framework that provides experimentalists with a tool for evaluating various CLs for retrofitting a given MOF system with OMSs. After applying our approach to the prototypical system CL@Cu3BTC2 (BTC = 1,3,5-benzentricarboxylate) the methodol. was expanded to NOTT-100 and NOTT-101 MOFs, identifying several promising CLs for future CL@NOTT-100 and CL@NOTT-101 retrofitting experiments The developed model is easily adaptable to other MOFs with OMSs and is set-up to be used by experimentalists, providing a guideline for the synthesis of new retrofitted MOFs with modified physicochem. properties.
Nature Communications published new progress about Density functional theory. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Related Products of nitriles-buliding-blocks.
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts