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

Lev M. Babkov; Tamara V. Bezrodnaya; Galina A. Puchkovskaya; Valentina V. Shimanovskaya; Sergei V. Trukhachev; Kirill E. Uspenskiy

doi:10.1117/12.696910

8 August 2006 Vibrational spectra, structure, and intermolecular interactions in heterogenic bicomponent systems on the basis of titanium dioxide

Lev M. Babkov, Tamara V. Bezrodnaya, Galina A. Puchkovskaya, Valentina V. Shimanovskaya, Sergei V. Trukhachev, Kirill E. Uspenskiy

Author Affiliations +

Proceedings Volume 6165, Saratov Fall Meeting 2005: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VI; 61650N (2006) https://doi.org/10.1117/12.696910
Event: Saratov Fall Meeting 2005, 2005, Saratov, Russian Federation

Abstract

Investigation of the benzophenone (BP)-Ti0₂ and 4-n-pentyl-4-n'-cyanobiphenyl (5CB)-Ti0₂ 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, electro-optical parameters, frequencies and intensities in the JR 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 Ti0₂ 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 Ti0₂ nanoparticles, embedded into 5CB. Calculation was implemented using B3LYP/6-31G(d) method.

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Lev M. Babkov, Tamara V. Bezrodnaya, Galina A. Puchkovskaya, Valentina V. Shimanovskaya, Sergei V. Trukhachev, and Kirill E. Uspenskiy "Vibrational spectra, structure, and intermolecular interactions in heterogenic bicomponent systems on the basis of titanium dioxide", Proc. SPIE 6165, Saratov Fall Meeting 2005: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VI, 61650N (8 August 2006); https://doi.org/10.1117/12.696910

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