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Proceedings Paper

Vibrational spectra, structure, and intermolecular interactions in heterogenic bicomponent systems on the basis of titanium dioxide
Author(s): Lev M. Babkov; Tamara V. Bezrodnaya; Galina A. Puchkovskaya; Valentina V. Shimanovskaya; Sergei V. Trukhachev; Kirill E. Uspenskiy
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Paper 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.

Paper Details

Date Published: 8 August 2006
PDF: 9 pages
Proc. SPIE 6165, Saratov Fall Meeting 2005: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VI, 61650N (8 August 2006); doi: 10.1117/12.696910
Show Author Affiliations
Lev M. Babkov, Saratov State Univ. (Russia)
Tamara V. Bezrodnaya, Institute of Physics (Ukraine)
Galina A. Puchkovskaya, Institute of Physics (Ukraine)
Valentina V. Shimanovskaya, Institute of Physics (Ukraine)
Sergei V. Trukhachev, Saratov State Univ. (Russia)
Kirill E. Uspenskiy, Saratov State Univ. (Russia)


Published in SPIE Proceedings Vol. 6165:
Saratov Fall Meeting 2005: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VI

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