Journal of Physical Chemistry A, Vol.102, No.52, 10630-10635, 1998
Aromatic-rare gas complexes: The microwave spectrum and structure of the fluorobenzene-neon dimer
The rotational spectrum of the fluorobenzene-neon complex was assigned. The structure of the complex was deduced from the rotational constants of the C6H5F-Ne-20, C6H5F-Ne-22, and C6D5F-Ne-20 species. The dimer has C-s symmetry. The neon atom sits nearly above the center of the fluorobenzene at a perpendicular distance of 3.422(1) Angstrom. It is shifted 0.13(1) Angstrom from the center of the ring toward the fluorinated carbon atom. The structure is compared with a number of related aromatic-rare gas complexes (rare gas = Ne or Ar). Trends are discussed in view of dispersion, polarization, and repulsive forces.
Keywords:DER-WAALS COMPLEXES;VIBRATIONALLY AVERAGED STRUCTURES;AB-INITIO;ROTATIONAL SPECTRUM;DIPOLE-MOMENT;INTERMOLECULARFORCES;P-DIFLUOROBENZENE;AR COMPLEX;ARGON;BENZENE