The microwave spectra and structure of the complex 7-oxabicyclo[2.2.1]heptane···HF

Abstract

The hydrogen-bonded complex formed between 7-oxabicyclo[2.2.1]heptane and HF (OBH···HF) has been generated in a supersonic jet and characterised by Fourier transform microwave spectroscopy. The rotational transitions of the parent and C₆H₁₀O···DF species, together with the spectra corresponding to ¹³C monosubstituted species have been analysed. Spectral analysis yielded rotational and centrifugal distortion constants and the parameter D_aa accounting for HF subunit spin (H)–spin (F) coupling. These data are consistent with C_s symmetry and a linear hydrogen bond lying in the symmetry plane bisector to the angle COC. The structure of the OBH subunit in the complex has been determined and it can be concluded that no significant structural distortion occurs upon complexation. No detectable inversion doubling attributed to the HF inversion has been observed.