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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 32: Poster Session II
CPP 32.15: Poster
Donnerstag, 20. März 2025, 09:30–12:00, P3
Electronic Properties of a Naphthalene Diimide (NDI)-based Covalent Organic Framework (COF) — •Johann Olbrich1, Laura Fuchs1, Bibhuti Bhusan Rath2, Bettina V. Lotsch2, and Frank Ortmann1 — 1TUM School of Natural Sciences, Technische Universität München, Germany — 2Nanochemistry Department, Max-Planck-Institute for Solid State Research, Stuttgart, Germany
Covalent organic frameworks (COFs) are a versatile class of porous polymers that exhibit exceptional tunability and electronic properties, making them attractive for various applications including water splitting [1], solar batteries [2] or other optoelectronic applications. We investigated the electronic properties of a naphthalene diimide (NDI)-based COF, which demonstrates robust photoinduced charge separation in aqueous environments, by using density functional theory (DFT) calculations. We provide theoretical insights into the stability of the charges in NDI-based COFs under hydrated conditions, highlighting their potential for advanced electronic and material applications. For this, we determined the formation of a stable radical on the NDI unit through the addition of a hydrogen atom. Further modeling of interactions of small water clusters with the COF indicated the emergence of a radical anion on the NDI, accompanied by the stabilization of H+ in an H2O cluster.
[1] K. Gottschling, G. Savasci, H. Vignolo-González, S. Schmidt, C. Ochsenfeld, and B. V. Lotsch, J. Am. Chem. Soc. 2020, 142, 12146.
[2] Y. Wang, Y. T. Chan, T. Oshima, V. Duppel, B. V. Lotsch, J. Am. Chem. Soc. 2024, 146(37), 25467-25476.
Keywords: covalent organic frameworks (COFs); photoinduced charge separation