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Reduction of aromatic nitro compounds by CH3 ÿCHOH: 3D SAR approach

A.Thakur, M.Thakur, S.Baghel, T.R.Thapak, G.L.Badole, A.Bharadwaj

A 3D SAR study on reduction of aromatic nitro compounds by CH3 ÿCHOH has been carried out using heterogeneous set of Quantum molecular descriptors, which includes Electron density on some atoms and Net charge on particular atoms in the molecule along with the HOMO and LUMO. The results have shown that electron density and net charge on atom 2 and 3 plays a dominating role with the combination of LUMO in this regard. The results are validated by the cross validation parameters and critically discussed with a variety of statistical parameters. The three dimensional features for the reduction are studied by quantum molecular modeling and superimposing of molecules.