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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Poster II

CPP 21.34: Poster

Dienstag, 19. März 2024, 18:00–20:00, Poster E

Modeling Electronic Coupling in Polymeric Radical Batteries — •Souvik Mitra, Diddo Diddens, and Andreas Heuer — Institut für physikalische Chemie, Universität Münster, Corrensstraße 28/30, 48149 Münster

We examine the electronic coupling in PTMA, a redox-active polymer often used in organic radical batteries (ORBs). Our study reveals the significant influence of both distance and relative orientation of the redox pairs on the electronic coupling, which suggests that the electronic communication between the redox centres heavily depends on both intramolecular properties as well as the complex intermolecular environment in the electrode material. Additionally, our study highlights the limitations of the frontier molecular orbital (FMO) method in this context. Our findings underline the significance of integrating molecular dynamics and advanced electronic structure methods, like complete active space self-consistent field (CASSCF), to provide a holistic understanding of electronic coupling for charge transfer reactions in organic electrodes. In this framework, we will also introduce a regression analysis designed to predict electronic coupling across various conformations of the redox pairs.

[1] 10.26434/chemrxiv-2023-rn9bj

Keywords: Electronic coupling; FMO; CASSCF; Regression analysis; ORBs