Mechanism of inhibition of some imidazoline derivatives on iron surface using computational chemistry approach

The adsorption/corrosion inhibitive potential of three (3) newly synthesized imidazoline derivatives namely (Z)-2-(2-(heptadec-8-en-1-yl)-4,5-dihydro-1H-imidazol-1-yl) ethan-1- amine(HDED), 2-(2-((10Z,13Z)-nonadeca-10,13-dien-1-yl)-4,5-dihydro-1H imidazol-1- yl) ethan-1-amine (NDDE) and 2-(2-heptadecyl-4,5-dihydro-1H-imidazol-1-yl) ethan-1- amine (HDDE) on iron was determined by Quantum chemical calculations and Molecular dynamic simulation methods using the Material studio software package. The results obtained from the quantum chemical calculations (semi empirical and density functional theory (DFT) calculations) revealed that the active sites for adsorption on these molecules are the N=C-N region present in the heterocyclic ring for all the molecules studied, and the double bonded carbon atoms present in the alkyl hydrophobic tail of the molecules for HDED and NDDE respectively. The results obtained from the molecular dynamic simulation revealed that the molecules are attached unto the iron surface in a perpendicular manner using the heterocyclic ring. Both the quantum chemical calculations and the molecular dynamic simulation gives the adsorption/corrosion inhibitive potential of these molecules in decreasing order as NDDE HDED HDDE. The molecules are said to be physically adsorb on the iron surface.