Fluorination Effects on the Shapes of Complexes of Water with Ethers: A Rotational Study of Trifluoroanisole–Water

The rotational spectra of five isotopologues of the 1:1 complex trifluoroanisole−water have been investigated with pulsed jet Fourier transform microwave spectroscopy. The triple fluorination of the methyl group greatly affects the features of the rotational spectrum of the complex with water, with respect to those of the related complex anisole− water. The shape, the internal dynamics, and the isotopic effects turned out to be quite different from those of the anisole−water adduct (Giuliano, B. M.; Caminati, W. Angew. Chem., Int. Ed. 2005, 44, 603−606). However, as in anisole−water, water has the double role as a proton donor and proton acceptor, and it is linked to trifluoroanisole through two, O−H···O and C−H···O hydrogen bonds.