The
breathing behavior of the MIL-53(Cr) metal–organic framework
(MOF) has been explored previously upon guest-adsorption and thermal
and mechanical stimuli. Here, advanced molecular simulations based
on the use of an accurate force field to describe the flexibility
of this porous framework demonstrate that the application of an electrical
field induces the structural switching of this MOF leading to a first-order
transition and a volume change of more than 40%. This motivated us
to electrically tune the pore size of MIL-53(Cr) with the idea to
propose a new concept to selectively capture CO2 over CH4 via a molecular sieving that paves the way toward the optimization
of current separation-based processes.
Slow evaporation of a dilute DMSO solution of the title compound at room temperature, provided a brown crystal of Ni(CMTSC)2DMSO suitable for X-Rays study (space group: (5)). Two Ni atoms were located on special positions providing two molecules of Ni(CMTSC)2 different for their torsion angles and intermolecular interactions. In both molecules, the thiosemicarbazone coordinates as an anionic ligand via the thiosemicarbazone moiety's azomethine nitrogen and thiolatosulphur in a square-planar geometry. In the aim of investigating structural features, Density Functional Theory calculations of both ligand and complex were fully optimised with respect to the energy using B3LYP level. The predicted geometry parameters are compared with their corresponding X-ray crystallographic data.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.