Structural and spectroscopic properties as well as prospective applications of 2-N-methylnitramino-5-methyl-4-nitropyridine and its N-oxide

New pyridine derivatives (2-N-methylnitramino-5-methyl-4-nitropyridine and its N-oxide) have been synthesized. The Fourier transform IR and Raman spectra have been recorded and observed vibrational bands were analysed using the DFT approach. UV-vis spectra were measured and compared to the emission data obtained using femtosecond excitation. The calculated singlet and triplet states and the HOMO-LUMO energy gap have been discussed and compared to experimental electronic absorption and emission spectra. Simulated vibrational and electronic spectra, as well as NBO data have been evaluated using the B3LYP/6-311G(2d,2p) approach. The vibrational characteristics of the methyl, nitro, and N-oxide chromophores have been reported along with their relation to the conformation of the molecules. The role and influence of the N-oxide group on electronic and spectroscopic properties were analysed. Possible applications of the studied methylnitramino-methyl-nitropyridine and its oxidised form have been proposed.