Physical Sciences and Mathematics Commons^™

The Microwave Spectrum, Ab Initio Analysis, And Structure Of The Fluorobenzene–Hydrogen Chloride Complex, M. Eugenia Sanz, Sonia Antolinez, Jose L. Alonso, Juan C. Lopez, Robert L. Kuczkowski, Sean A. Peebles, Rebecca A. Peebles, Faith C. Boman, Elfi Kraka, Dieter Cremer

Sean A. Peebles

The fluorobenzene–hydrogen chloride π-hydrogen-bonded complex has been studied by high resolution microwave spectroscopy and ab initio calculations. Rotational spectra of the C6H5F–H35Cl, C6H5F–H37Cl, and C6D5F–H35Cl isotopomers were assigned using pulsed molecular beam techniques in a Fourier-transform microwave spectrometer. The spectra are consistent with a structure of the complex in which the HCl is above the fluorobenzene ring near the ring center, similar to the benzene–HCl prototype dimer. An analysis of the inertial data and the chlorine quadrupole coupling tensor results in two mathematically possible locations for the HCl subunit with respect to the fluorobenzene arising from sign ambiguities in interpreting …