Combining computational calculations with Raman spectroscopy to identify intermolecular interactions between SCN− and C6F5Br in solution

Raman spectra that reflect the actual interactions of molecular complexes in solution can be obtained in situ, and the dominant intermolecular interactions can be determined via comparison with the calculated Raman spectra of all the possible configurations of the molecular complexes. In this study, we investigated the intermolecular interactions between C6F5Br and SCN− in solution using this method. The dominant intermolecular interaction in...