%0 Journal Article
%T Synthesis, spectral and Theoretical investigation on 1-2 naphthoquinone dioxime
%A V.B. Jadhav
%A N.R. Gonewar
%A K.D. Jadhav
%A R.G. Sarawadekar
%J Research in Pharmacy
%D 2011
%I GKS Publisher
%X 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 ¨C Far IR data. The chemical shifts are in goodcomparison for 1H & 13C spectra and electronics spectra also. The results are discussed in thispaper.
%K 1-2 naphthoquinone dioxime
%K FAR-IR
%K MID ¨C IR
%K NMR
%K UV spectral
%K HF & DFT
%U http://www.researchinpharmacy.com/view/article/3/3/1