SAMOP 2021 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 2: Cluster & Complexes
MO 2.4: Vortrag
Montag, 20. September 2021, 14:45–15:00, H2
Combined IR/UV spectroscopic and quantum chemical studies on chromone/methanol aggregates — •Patrick Horst Strebert, Pol Boden, Marcel Meta, Christoph Riehn, and Markus Gerhards — Erwin-Schrödinger-Straße 52, 67663 Kaiserslautern, Research Center Optimas and Technical University Kaiserslautern
Dispersion forces have often been underestimated in the description of intra- and intermolecular interactions. Within aggregates, the balance between dispersion interactions and electrostatic forces can be the deciding factor for the preference of a certain binding motif and can be difficult to model with current theoretical methods. Systematic probing of dispersion interactions in aggregates with two or more possible binding motifs enables better understanding and description of these phenomena.
In this work, complexes of chromone with methanol were investigated by IR/UV laser spectroscopy in a molecular beam experiment. The experimental results are compared to theoretical predictions obtained from (TD)DFT-, DLPNO-CCSD(T)- and SAPT-calculations, including transition state calculations with respect to different isomers. The chromone molecule provides two binding sites at the carbonyl oxygen enabling us to study the balance of electrostatic and dispersion forces in the electronic ground state (S0) as well as the electronically excited triplet state (T1). To the best of our knowledge, we present the first IR investigations of isolated aggregates (gas phase) between an alcohol and another organic molecule in a triplet state.