Specific intermolecular interactions in a heterogeneous system benzophenone-titanium dioxide

Abstract

IR spectroscopy methods (experiment, theoretical simulation) have been applied to study the structural features and intermolecular interactions in a two-component heterogeneous nano-size system benzophenone-titanium dioxide (BPh-TiO2). IR spectra of the sample were recorded at room temperature within the range 400–4000 cm−1. The spectra display hydrogen bonding determining the intermolecular interactions between titanium dioxide, BPh molecules, and water in the near-surface layers of nanocrystalline TiO2 particles. IR spectra of free BPh molecules, water, model H-complexes of BPh with water, and the fragment of hydrated titania surface (BPh…HOH and BPh…Ti≡) have been simulated. Experimental and theoretical spectra were analyzed in the region of stretching vibrations of carbonyl, hydroxyl, and other groups sensitive to a variation of intermolecular interactions. It is found that hydrogen bonding in the near-surface layers of nanocrystalline TiO2 particles in the two-component heterogeneous nanosystem BPh-TiO2 gives rise to the formation of complexes BPh-O-Ti(OH)-O-, BPh…HOH, along with complexes of-O-Ti(OH)-O-with water and pure water complexes.