Synthesis, spectroscopic characterization and DFT calculations on [4-(sulfonylazide)phenyl]-1-azide

The title compound, [4-(sulfonyazide) phenyl]-1-azide has been synthesized and characterized by elemental analysis, IR, UV-Vis, Mass and NMR.Density functional theory (DFT) calculations have been carried out for the title compound by performing HF and DFT levels of theory using the standard 6-31G* basis set.The calculated results show that the predicted geometry can well reproduce the structural parameters.Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they support each other.The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT, ZINDO methods.13 C and 1 H NMR of the title compound have been calculated by means of B3LYP density functional method with 6-31G* basis set.Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties.On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated.