Investigation of the structural and harmonic vibrational properties of 2-nitro-, 4-nitro- and 5-nitro-m-xylene by ab initio and density functional theory.

The Fourier transform infrared (FTIR) and FT-Raman spectra of 2-nitro-m-xylene (2NMX), 4-nitro-m-xylene (4NMX) and 5-nitro-m-xylene (5NMX) have been recorded in the range 4000-400 and 4000-100 cm(-1), respectively. The experimental vibrational frequency was compared with that obtained theoretically by ab initio HF and DFT-B3LYP gradient calculations… CONTINUE READING