Sharmila Baghel, Abhilash Thak
Abstract
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.