QSAR study on N-containing corrosion inhibitors: Quantum chemical approach assisted by topological index

In this paper, QSAR study on N-containing corrosion inhibitors has been made using quantum chemical approach assisted by a novel topological index (Xv#2). Two models were obtained and their efficiency was examined using statistics. The results indicate that inhibition efficiencies relate to some parameters of corrosion inhibitors, such as Ehomo, polarizability, Dipole, frontier orbital charge density, the interaction mode between inhibitors and metal surface (feedback donor-acceptor coordination bonds), Xv#2 (steric hindrance of molecules). Predicted values are consistent with the experimental ones on the whole. The residuals range within the experimental error. So the models can be used to predict inhibition efficiencies of the same type molecules.