Exploration of Gate Opening and Breathing Phenomena in a Tailored Flexible Metal-Organic Framework

Abstract

Flexible metal.organic frameworks (MOFs) show the structural transition phenomena, gate opening and breathing, upon the input of external stimuli. These phenomena have signifi cant implications in their adsorptive applications. In this work, we demonstrate the direct capture of these gate-opening and breathing phenomena, triggered by CO2 molecules, in a well-designed fl exible MOF composed of rotational sites and molecular gates. Combining X-ray single crystallographic data of a fl exible MOF during gate opening/closing and breathing with in situ X-ray powder diff raction results uncovered the origin of this fl exibility. Furthermore, computational studies revealed the specifi c sites required to open these gates by interaction with CO2 molecules.