Single crystal structure, spectroscopic (FT-IR, FT-Raman, 1H NMR, 13C NMR) studies, physico-chemical properties and theoretical calculations of 1-(4-chlorophenyl)-3-(4-nitrophenyl)triazene.

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameteres (FT-IR, FT-Raman, (1)H NMR, (13)C NMR) of 1-(4-chlorophenyl)-3-(4-nitrophenyl)triazene, CNT. The optimized geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were obtained at the B3LYP/6-311++G(d,p) level of theory and thermodynamic functions were calculated at the same level. A detailed interpretation of the Infrared, Raman and NMR spectra of the compound was reported as well.