Synthesis, spectral and Theoretical investigation on 1-2 naphthoquinone dioxime

The structure of 1-2 naphthoquinone dioxime is examined by use of the HF (6 -31 G*level), density functional theory DFT (6 -31 G* level) & hybrid functional B3LYP. Using theoptimized structure of the titled compound IR, NMR, and ultraviolet data is calculated andcompared with experimental data. It shows good relation between theoretically calculatedIR wave numbers & observed values for Mid – Far IR data. The chemical shifts are in goodcomparison for 1H & 13C spectra and electronics spectra also. The results are discussed in thispaper.