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1 Polish Journal of Chemistry

1 2009

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Structural and Vibrational Investigation of 2-Amino-5-nitropyridine. A Combined Experimental and Theoretical Studies

Oszust J., Baran J., Pietraszko A., Drozd M.

Polish Journal of Chemistry

2009

Vol. 83, nr 5

835-855

The crystal structure of 2-amino-5-nitropyridine at low temperature was previously determined by other authors [1]. In this paper, the complementary X-ray study at ambient temperature is reported. The small differences in lattice parameters measurement in both experiments were found. The differential scanning calorimetric (DSC) measurements were performed. No phase transition was found in the temperature range 100–300 K. Additionally, the detailed vibrational spectroscopic analysis of 2-amino- 5-nitropyridine are reported. Powder infrared and Raman spectra of the title compound were measured at room temperature. The molecular structure of 2-amino-5-nitro pyridine has been calculated with the aid of density functional (B3LYP) method with the extended 6-311++G(d,p) basis set. The calculated geometrical parameters of investigated molecule in gas phase were compared with experimental X-ray data. The harmonic frequencies, potential energy distribution (PED) and IR intensities of 2-amino-5-nitro pyridine were calculated with B3LYP method. The assignment of the experimental spectra has been made as suming the calculated PED.