Mainz 2017 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 9: Posters 1: Dichroism, VUV and Xray, Clusters, and Cold Molecules

MO 9.14: Poster

Dienstag, 7. März 2017, 17:00–19:00, P OG1

The role of dispersion interactions on the microsolvation of aromatic ethers — •Fabian Dietrich, Dominic Bernhard, Markus Burkhart, Maximilian Luczak, and Markus Gerhards — TU Kaiserslautern & Research Center Optimas, Erwin-Schrödinger-Str. 52, 67663 Kaiserslautern

Aromatic ethers offer different hydrogen bond acceptor sites for the interaction with polar solvent molecules like alcohols or water. Depending on the aromatic group and the second moiety the preference switches from an OH-O hydrogen bonded structure to an OH-π structure which is a consequence of dispersion interactions. We investigated the diphenyl ether (DPE) aggregated with one and two water molecules as well as phenyl vinyl ether (PVE) with methanol. This work is a comparison of different quantum chemical methods (DFT-D3, SCS-CC2) with combined IR/UV spectroscopy in the electronic ground state and first excited state inside the priority program SPP 1807.

For DPE complexes with one water the investigation of the OH-stretching vibration leads to the conclusion that the OH-π motif (compared to the OH-O motif) is dominant, as also predicted by theory. The cluster with two water contains both motifs as well as a hydrogen bond between both water molecules. For the PVE/methanol cluster three structures are predicted: one with an OH-π bond to the phenyl group, a further one with an OH-O arrangement and one isomer with an OH-π bond to the ethenyl moiety. All tree structures are observed spectroscopically. In the excited state of the PVE/methanol complex a structural rearrangement is expected.