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- W4239376144 abstract "Several ethylenedioxy-bridged bisarenes with a variety of type and number of aryl groups were synthesized to study non-covalent dispersion-driven inter- and intramolecular aryl-aryl-interactions in the solid state and gas phase. Intramolecular interactions are preferably found in the gas phase. DFT calculations of dispersion-corrected energy scans for rotations around the ethylenedioxy-bridge and optimized structures show larger interacting aromatic groups to increase the dispersion energy. Single molecule structures generally adopt folded conformations with short intramolecular aryl-aryl-contacts. Gas electron diffraction experiments were performed exemplarily for 1-(pentafluorophenoxy)-2-(phenoxy)ethane. A new procedure for structure refinement was developed to deal with the conformational complexity of such molecules. The results are an experimental confirmation of the existence of folded conformations of this molecule with short -intramolecular aryl-aryl distances in the gas phase. Solid-state structures are dominated by stretched structures without intramolecular aryl-aryl-interactions but interactions with neighboring molecules<br>" @default.
- W4239376144 created "2022-05-12" @default.
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- W4239376144 date "2020-07-13" @default.
- W4239376144 modified "2023-09-24" @default.
- W4239376144 title "Inter- and Intramolecular Aryl-Aryl-Interactions in Partially Fluorinated Ethylenedioxy-Bridged Bisarenes" @default.
- W4239376144 doi "https://doi.org/10.26434/chemrxiv.12643154" @default.
- W4239376144 hasPublicationYear "2020" @default.
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