Synthesis, characterization and study of the relationship between the electronic property and corrosion inhibition activities of some compounds

Quantum chemical calculations could provide valuable information about molecular properties such as geometry, stability, atomic charge distribution, determination of active sites of compounds and etc. In this study we were reported some theoretical data for three derivatives of 1H-indole-3-carboxaldehyde with Glycine, Alanine and Valine amino acids Figure 1. All of the calculations were performed using the hybrid density functional theory (DFT) method B3LYP, as implemented in Gaussian 03, and geometries were optimized at the B3LYP/6-31G(d,p) level. Single-point calculations at the B3LYP/6-311+G (2d,2p) level were performed on the optimized geometries to obtain more accurate energies[1,2]. Our calculations shows the coordination sites of these compounds are N(1), N(2) and O (3) atoms and R group has a major role on the charge density of these sits and molecular orbital levels of all compounds. We have reported herein a lot of correlations between the electronic property and the ion selectivity of these compounds.