Isomer recognition by dynamic guest-adaptive ligand rotation in a metal–organic framework with local flexibility
Yingjie Zhao, Wen‐Qi Tang, Xiaowei Wang, Huifang Zhao, Zhi‐Yuan Gu, Qingyuan Yang, Dahuan Liu
Abstract
-xylene with excellent selectivities, which has not been reported in other materials. Density functional theory calculations and the calculated Hirshfeld surface of guest molecules in the framework demonstrate that a guest-induced splint-like confinement structure makes the main contribution to such separation performance. This finding will provide a rational strategy for molecular recognition utilizing the local flexibility of metal-organic frameworks.
Topics & Concepts
Flexibility (engineering)Rotation (mathematics)Ligand (biochemistry)Metal-organic frameworkChemistryComputer scienceArtificial intelligenceMathematicsOrganic chemistryReceptorBiochemistryAdsorptionStatisticsMetal-Organic Frameworks: Synthesis and ApplicationsCrystallography and molecular interactionsMagnetism in coordination complexes