3823945

Computational investigation of conjugation and porosity in metallocene polymers of intrinsic microporosity | Poster Board #717

Date
March 27, 2023

Metallopolymers of intrinsic microporosity are being investigated as potential soluble, porous, and conductive materials. Examining the conductivity of conjugated metallocene polymers of intrinsic microporosity (MPIMs) could lead to the design of more efficient, tunable materials for sustainable energy consumption. The study investigates the factors that contribute to the porosity of the material by comparing ground state energies to predict stable conformations. The structural properties of metallocene polymers were examined by carrying out density functional theory (DFT) and time-dependent DFT (TDDFT) calculations at the CAM-B3LYP/def2SVP//CAM-B3LYP/def2TZVP level of theory using the Gaussian 16 software. Calculated orbital delocalization across Fe-centers suggests conjugation within the bulk material is possible, in agreement with experimentally observed intervalence charge transfer bands. This work provides key molecule-level insights into the mechanisms for charge transfer between electron acceptors and MPIMs.

Speakers

Speaker Image for Jeremy Feldblyum
The University at Albany, SUNY
Speaker Image for Heidi Hendrickson
Lafayette College

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