Theoretical and experimental calculations, Mulliken charges and thermodynamic properties of 4-chloro-2-nitroanisole

The FT-IR, FT-Raman, 13C, 1H NMR and UV-Visible spectral measurements of 4-chloro-2-nitroanisole and complete analysis of the observed spectra have been proposed. DFT/B3LYP calculations have been performed and the structural parameters of the compounds were determined from the optimized geometry with 6-311G(d,p) and 6-311++G(d,p) basis sets and giving energies, harmonic vibrational frequencies, IR and Raman intensities. The geometric parameters, harmonic vibrational frequencies and chemical shifts were compared with the experimental data of the molecules. This molecule corresponds to the electron transition between frontier orbitals such as translation from HOMO to LUMO. A detailed natural bond orbital analysis was carried out.