Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
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Abstract
Theoretical calculations of chemical shifts of meta l chelates of 1, 2 naphthoquinone dioxime
Author(s): N. R. Gonewar, A.B. Pawar, V. B. Jadhav, K. D. Jad hav and R. G. Sarawadekar*Theoretical calculations of chemical shifts of NMR of proton, 13 carbon, nitrogen, oxygen and metal i.e. Ag, Cd, Pb, Zn and Hg have been computed by using Gaussian 09 c ode. The geometries were first determined at the Ha rtree – Fock level of employing LANL2DZ basis set. Five me tal chelates of the type M [NQO] 2 where M = Ag,Hg, Cd, Zn and Pb, and NQO = 1, 2 napthoquinone dioxime have been synthesized. Chemical shifts of proton and 13 Carbon were determined and compared with computed chemical shifts.
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