Abstract: The chemical shifts of NMR of proton, 13carbon, nitrogen, oxygen and zirconium metal have been computed by using Gaussian 09 soft ware code. The geometries were first determined at the Hartree – Fock level of employing LANL2DZ basis set. Three metal chelates of the type M [NQO] 2 where M = Zr, and NQO = 1, 2 napthoquinone, 1-oxime, 1, 2 napthoquinone, 2-oxime and 1, 2 napthoquinone dioxime have been synthesized. Chemical shifts of proton and 13Carbon were experimentally determined and compared with computed chemical shifts. The results were in good agreement.
Key words: 1-2 Naphthoquinone oximes, NMR, Zirconium metal chelates
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