Local properties of electronic density and Raman spectra of the complexes

For molecular complexes containing the thiocarbonyl group, which participates in the halogen bond S...I-I, the theoretical quantum-topological analysis of electron density (QTAIM) has been performed. RAMAN active wave numbers have been calculated. It has been found that the oscillation of the halogen S...I bond is of composite character. Quantitative relationships between the wave numbers corresponding to the valence vibrations of the I-I bonds in the complexes and the electron density, as well as the density of the electron kinetic energy, at the I-I bond critical points have been determined.