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Rotational Spectroscopy Probes Water Flipping by Full Fluorination of Benzene
Author(s) -
Evangelisti Luca,
Brendel Kai,
Mäder Heinrich,
Caminati Walther,
Melandri Sonia
Publication year - 2017
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201707155
Subject(s) - benzene , spectroscopy , chemistry , photochemistry , materials science , nanotechnology , chemical engineering , organic chemistry , engineering , physics , quantum mechanics
The topology of the interaction of water with benzene changes drastically upon full H→F substitution on the aromatic ring: the weak O−H⋅⋅⋅π hydrogen bond is replaced by a O⋅⋅⋅π linkage, of about the same strength. Hexafluorobenzene–water appears to be the prototype system to investigate this kind of weak bond. The pulsed Fourier transform microwave technique has been used for the detection of the rotational spectra of the normal species and five isotopologues which unambiguously led to the identification of the geometry. Quantum mechanical calculations have been performed to interpret the experimental evidence.