Structural Dynamic Models and Vibrational Spectra of Nitrobenzene and Nitropyridines |
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| Authors: | P M El'kin V F Pulin E K Kosterina |
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| Institution: | (1) Technological Institute of Saratov State Technical University, 17 Svoboda Sq., Engel's, 413100, Russia |
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| Abstract: | Using the DFT/B3LYP method with the basis sets 6-31G*(**), we analyzed the vibrational spectra of nitrobenzene and nitropyridines
for free molecules and their solutions in water, ethanol, and benzene. The influence of a solvent on the behavior of the characteristic
spectral parameters of nitrobenzene is revealed, and the assignment of vibrations for nitropyridines is given.
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 72, No. 4, pp. 450–453, July–August, 2005. |
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| Keywords: | calculation vibrational spectra of solutions nitrobenzene nitropyridines structural dynamic model |
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