Abstract
The X-ray and vibrational spectroscopic analysis of para-nitraminopyridine N-oxide are reported. The crystals of investigated compound belong to P2 1 of the monoclinic system, Z = 4, a = 3.735 Å, b = 11.767 Å, c = 14.679 Å and β = 93.27°. Room temperature powder infrared and Raman spectra of the title compound and its deuterated analogue were measured. The molecular structure of p-nitraminopyridine N-oxide 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 p-nitroaminopyridine N-oxide and its deuterated analogue were calculated with B3LYP method. The assignment of the experimental spectra has been made on the basis of the calculated PED. The time depend Hartree–Fock (TDHF) method was used for calculations of hyperpolarizability β coefficient.
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