Eye-Catching Dual-Fluorescent Dynamic Metal-Organic Framework Senses Traces of Water: Experimental Findings and Theoretical Correlation

A guest‐dependent dynamic fivefold interpenetrated 3D porous metal–organic framework (MOF) of ZnII ions has been synthesized that exhibits selective carbon dioxide adsorption. Furthermore, the MOF shows excellent luminescence behavior, which is supported by a systematic study on the guest‐responsive multicolor emission of a suspension of the MOF. The dual‐emission behavior arises from the excited‐state intramolecular proton transfer (ESIPT), and the compound also shows remarkable potential to detect traces of water in various organic solvents. The experimental observations were also painstakingly authenticated by using time‐dependent density‐functional‐theory (DFT) calculations. Dual‐emission behavior driven by excited‐state intramolecular proton transfer (ESIPT) is seen in a hybrid compound that shows remarkable potential to detect trace amounts of water in various organic solvents (see figure; MOF=metal‐organic framework).