A combined DFT and FT-IR study on the surface interactions in alumina supported ionic liquid [H-Pyr]⁺[HSO₄]

The surface interactions in [H-Pyr]⁺[HSO₄]^-/γ-Al₂O₃ system (prepared by wetness impregnation method) are investigated theoretically and experimentally. For that purpose, atoms in molecules theory, natural bond orbital and natural charge population analyses in a combination with a vibrational spectroscopy (FT-IR) are used. It is established that a bond formation between the hydrogen sulfate anion and the alumina influences the IL-support interaction in a great extent. However, a support-cation and a cation-anion interaction in the immobilized [H-Pyr]⁺[HSO₄]^- present as well. A comparative analysis between the experimental and the calculated vibrational modes is carried out and a significant number of infrared bands are assigned. The results indicate a good correlation between the experimental and the theoretical IR frequencies. It is found that the aforementioned interactions affected the vibrational frequencies in the supported IL.