Vibrational spectra, structure and intermolecular interactions in heterogenic bicomponent systems on the basis of titanium dioxide

摘要

Investigation of the benzophenone (BP)-TiO_2 and 4-n-pentyl-4-n'-cyanobiphenyl (5CB)-TiO_2 bicomponent mixtures by vibrational spectroscopy and quantum mechanical methods was carried out. IR absorption spectra have been measured in 400-3800 cm~(-1) region. The structure, energy, electrooptical parameters, frequencies and intensities in the IR spectra for the free benzophenone molecule and for the model of h-complex, which was found to be formed in near-surface layer of the TiO_2 nanoparticles, embedded into benzophenone. Also the same parameters were computed for 5CB free molecule and for the model of its H-complex, which may be existent in near surface layer of TiO_2 nanoparticles, embedded into 5CB. Calculation was implemented using B3LYP/6-31G(d) method.