Monitoring the Effect of Different Metal Centers in Metal–Organic Frameworks and Their Adsorption of Aromatic Molecules using Experimental and Simulation Studies.

Abstract: In this study, the adsorption behavior of different metal centers in analogous M‐1,4‐NDC frameworks (1,4‐NDC=1,4‐naphthalenedicarboxylate) towards guest molecules through simulation studies and experimental studies is reported. Simulation studies showed that the adsorption behavior of analogous M‐1,4‐NDC is affected by the atomic radius of the metal center, which was found to be in agreement with the experimental studies. [ABSTRACT FROM AUTHOR]