Molecular Encapsulation of Trimeric Chromium Carboxylate Clusters in Metal-Organic Frameworks and Propylene Sorption.

Sanil E SivanMinhui LeeSu-Kyung LeeJi Woong YoonKiwoong KimDo-Young HongKyung-Ho ChoU-Hwang LeeJong-San ChangJaehoon JungYoung Kyu Hwang

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2019)

Oxo-bridged trimeric chromium acetate clusters [Cr3 O(OOCCH3 )6 (H2 O)3 ]NO3 have been encapsulated for the first time in the mesoporous cages of the chromium terephthalate MIL-101(Cr). The isolated clusters in MIL-101(Cr) have increased affinity towards propylene compared to propane, due to generation of a new kind of pocket-based propylene-binding site, as supported by DFT calculations.

Keyphrases

metal organic framework
density functional theory
molecular docking
single molecule
high resolution
capillary electrophoresis
crystal structure