The role of polarization in a halogen bond

A classical point-charge self-consistent polarization model has been used to investigate the role of polarization in the CF₃Cl:OH₂ complex. The polarised electron densities of the monomers component are shown to be a good representation of the electron densities of complexes, especially CF₃Cl. The point-charge model overestimates the polarization of the water molecule, which is likely because exchange repulsion is unaccounted for in the classical model calculations.