Abstract

QSARstudy on aromatic nitro compounds:Reduction byCH3�CHOH

Author(s): Sharmila Baghel, Abhilash Thakur, Mamta Thakur, Tulsi R.Thapak, Arpan Bharadwaj

QSAR study on reduction of aromatic nitro compounds by CH3 ÿCHOH has been carried out using heterogeneous set of molecular descriptors, which includes some distance-based topological indices and physicochemical descriptors. The results have shown that refractive index and branching plays a dominating role in this regard. The combination of these two parameters yielded statistically significantmodel. 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.