Structural-dynamic models and vibrational spectra of nitrobenzene and nitropyridines

P. M. Elkin; L. M. Babkov; T. V. Bezrodnaya; G. A. Puchkovskaya; M. D. Elkin

doi:10.1117/12.636984

9 June 2005 Structural-dynamic models and vibrational spectra of nitrobenzene and nitropyridines

P. M. Elkin, L. M. Babkov, T. V. Bezrodnaya, G. A. Puchkovskaya, M. D. Elkin

Proceedings Volume 5773, Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V; (2005) https://doi.org/10.1117/12.636984
Event: Saratov, Russia, 2004, Saratov, Russian Federation

Abstract

The analysis of nitrobenzene and nitropyridines vibrational spectra has been performed for free molecule and in water, ethanol and benzene solution using DFT/B3LYP method with 6-31G(*) basis set. Solvent influence on the nitrobenzene characteristical spectral parameters behavior was found. Assignment for vibrations of nitropyridines is given.

Citation Download Citation

P. M. Elkin, L. M. Babkov, T. V. Bezrodnaya, G. A. Puchkovskaya, and M. D. Elkin "Structural-dynamic models and vibrational spectra of nitrobenzene and nitropyridines", Proc. SPIE 5773, Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V, (9 June 2005); https://doi.org/10.1117/12.636984

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