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Water Docking Bias in [4]Helicene
Author(s) -
Domingos Sérgio R.,
Martin Kévin,
Avarvari Narcis,
Schnell Melanie
Publication year - 2019
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201902889
Subject(s) - helicene , chemistry , aromaticity , chemical physics , cluster (spacecraft) , intermolecular force , spectroscopy , polycyclic aromatic hydrocarbon , docking (animal) , crystallography , computational chemistry , rotational spectroscopy , stereochemistry , molecule , organic chemistry , physics , medicine , nursing , quantum mechanics , computer science , programming language
We report on the one‐ and two‐water clusters of [4]helicene, the smallest polycyclic aromatic hydrocarbon with a helical sense, which were captured in the gas phase using high‐resolution rotational spectroscopy. The structures of the complexes are unambiguously revealed using microwave spectra of isotopically enriched species. In the one‐water cluster, the apparent splitting pattern is consistent with a tunneling motion that encompasses an exchange of strongly and weakly bonded water hydrogens. This motion is “locked” in the two‐water cluster. The relevant intermolecular contacts, symmetry, and aromaticity effects are unveiled for the microsolvated chiral topologies. These observations entail the first glance at the structures and internal dynamics of the water binding motifs of a chiral polycyclic aromatic hydrocarbon.