Raman spectra and structural features of ClOF2+ cation in a solution of anhydrous HF

The Raman spectra of ClOF2 + cation in solutions of anhydrous HF were studied. In the ClOF2 +HF2 − and ClOF2 +BF4 −−HF systems, this cation exists as a pyramidal structure (C s symmetry), while in the ClOF2 +AuF6 −−HF system, it exists as a planar structure (C 2v symmetry). Based on nonempirical calculations by the Hartree-Fock-Roothaan method, an explanation for the dependence of the structure of the ClOF2 + cation on the nature of the anion was proposed. For the Cl−O bond vibrations, the correlation functions of vibrational and rotational relaxations were calculated, and the characteristic times of these processes were determined. The main contribution to the formation of the band contours corresponding to the above-mentioned modes is made by the vibrational dephasing.