Rostock 2019 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 22: Posters 3: Cluster, Strong Field Physics, and Experimental Techniques
MO 22.4: Poster
Donnerstag, 14. März 2019, 16:15–18:15, S Foyer LLM
Dispersion-controlled docking preference: analyzing isolated dibenzofuran–solvent complexes with IR/UV spectroscopy — Dominic Bernhard1, •Dominique Maué1, Mariyam Fatima2,3, Anja Poblotzki5, Martin A. Suhm5, Melanie Schnell2,3,4, and Markus Gerhards1 — 1Physical Chemistry, TU Kaiserslautern,Germany — 2Max Planck Institute for the Structure and Dynamics of Matter, Hamburg — 3DESY, Hamburg — 4Physical Chemistry, CAU Kiel — 5Physical Chemistry, Georg-August Universität Göttingen
The structural preferences within a series of dibenzofuran–solvent complexes has been investigated by electronic, vibrational and rotational spectroscopic methods within supersonic jet experiments. The experimental study is accompanied with a detailed theoretical analysis including dispersion corrected density functional theory, symmetry adapted perturbation theory as well as coupled cluster approaches. The complementary, multi-spectroscopic results of microwave, FTIR and – as presented here – by combined IR/UV spectroscopy reveal a preferred OH⋯O structure for dibenzofuran–water as the smallest complex, whereas for the methanol complex two coexisting OH⋯O and OH⋯π isomers are revealed. Furthermore, for dibenzofuran–tert-butanol as the largest complex within this study, only a π-bound structure is observed. A general trend regarding the binding preference is deduced, which is driven by London dispersion interactions.