On the Cl⋯C halogen bond: a rotational study of CF3Cl–CO

Abstract

The rotational spectra of two isotopologues (CF₃³⁵Cl–CO and CF₃³⁷Cl–CO) of the CF₃Cl–CO adduct have been investigated and analyzed using supersonic-jet Fourier transform microwave spectroscopy, and found to have the features of a symmetric top. Rotational, centrifugal distortion, and nuclear quadrupole (³⁵Cl and ³⁷Cl) coupling constants have been precisely obtained from high-resolution measurements. The two subunits of the complex are held together via a Cl⋯C halogen bond interaction. Information on the internal dynamics and the dissociation energy of the complex is provided.