SKM 2023 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 54: 2D Materials VIII

CPP 54.1: Vortrag

Donnerstag, 30. März 2023, 16:30–16:45, MER 02

Structure elucidation of 2D covalent organic frameworks — •Maryke Kouyate^1,3, Konrad Merkel¹, Dominik Pastoetter², Albrecht Ludwig Waentig², Xinliang Feng², and Frank Ortmann¹ — ¹Technical University of Munich, Munich, Germany — ²TU Dresden, Dresden, Germany — ³Fritz Haber Institute of the Max Planck Society, Berlin, Germany

We determine the structure of novel 2D framework materials (known as 2D polymers or 2D COFs) that are based on Diquinoxalino[2,3-a:2',3'-c]phenazine (HATNA) vertex units and different linkers (napthalene vs. pyrene). We simulate the unit cell parameters and stacking patterns with density functional theory. The studied COFs were synthesized and experimentally characterized by our collaborators. Our theoretical studies include extensive xyz scans to find the most energetically favorable stacking geometry. With the results of the xyz scans and the appropriate selection of the unit cell, good agreement is obtained with the experimental PXRD patterns, and individual XRD peaks can be assigned to specific in-plane or out-of-plane directions. Moreover, the simulated structures show a clear difference in the packing of the two COFs which are caused by differences in their linker units. This observation is also consistent with the differences in the experimental PXRD patterns. As a result, we can shed light on the actual cell parameters and stacking behavior.