S. Antolinez et al., The rotational spectra and structure of the jet-cooled heterodimer 7-oxabicyclo[2.2.1]heptane center dot center dot center dot HCl, PHYS CHEM P, 2(20), 2000, pp. 4658-4662
The hydrogen-bonded heterodimer 7-oxabicyclo[2.2.1]heptane ... HCl (OBH ...
HCl) has been investigated using a molecular beam Fourier-transform microw
ave spectrometer. The ground state rotational spectra of the OBH ... (HCl)-
Cl-35, OBH ... (HCl)-Cl-37 and OBH ... (DCl)-Cl-35 isotopomers have been st
udied in the frequency range 6-18.5 GHz. Spectral analysis gave rotational,
quartic centrifugal distortion constants and the complete Cl-nuclear quadr
upole coupling tensor for all isotopomers. A C-s symmetry has been establis
hed for the complex where the hydrogen chloride lies on the plane bisector
to the COC angle of OBH. The distance r(O ... H) and the angle phi between
the OBH C-2 axis and the O ... H bond direction were found to be 1.764(29)
Angstrom and 129.7(37)degrees, respectively. A small deviation of the linea
rity of the atoms O ... H-Cl involved in the hydrogen bond, theta = 7(4)deg
rees, was observed. Ab initio calculations were also performed to complemen
t the experimental work.