Synthesis, Characterization, and Modeling of a Functional Conjugated Microporous Polymer: CO₂ Storage and Light Harvesting

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Rationalization of structure and properties of amorphous porous solids at the microscopic level is essential in developing advanced materials. We delineate the structural modeling of a designed tetraphenylethene-based amorphous conjugated microporous polymer TPE-CMP ( 1 ) and its gas storage and photophysical properties. The polymer 1 exhibits high specific surface area of 854 m 2 /g. 1 showed appreciable CO 2 (32.4 wt %) uptake at 195 K up to 1 atm and 31.6 wt % at 273 K up to 35 bar. The structural model of 1 obtained through computational methods is quantitatively consistent with experimental observations. The microporous structural model of 1 was further validated by a calculation of CO 2 adsorption isotherm obtained through GCMC simulations. Quantum chemical calculations were employed to understand the nature of interactions of CO 2 with the constituents of the framework 1 . π–π interaction with strength of 19 kJ/mol was observed between CO 2 and the phenyl rings of TPE. 1 shows strong turn-on greenish-yellow emission due to the restriction of phenyl ring rotation of TPE node. This framework induced emission (FIE) of microporous polymer 1 is further exploited for light-harvesting applications by noncovalent encapsulation of a suitable acceptor dye, rhodamine B (RhB), in the framework.