Density Functional Theory Study of Interaction between Imidazoline Derivatives and Fe₄ Cluster Model

The geometry and electronic structural features of four kinds of imidazoline derivatives were studied using density functional theory (DFT) of quantum chemistry calculation method,based on BPW91/6-311G (d,p) basis set level.Based on their geometric structures,the frontier orbital energies,adsorption sites and binding energies of interaction between these four compounds and Fe4 cluster model were calculated using the same basis set and employing the polarizable continuum medium model (PCM) in the gas phase,aqueous phase and electric double layer,respectively.The results indicated that the negatived charge of imidazoline derivatives were mainly distributed on N atoms in imidazoline ring and O (or S) atoms in side chain.In solvent,the inhibition efficiency was positively correlated with the HOMO orbital energy,and imidazoline derivatives were easy to transfer charges toward Fe atom.Adsorption sites and binding energy analyses suggest that the N atoms of imidazoline ring and the O (or S) atoms on side chain can bond with Fe atom as chemical adsorption.The binding energy of side chain is relatively larger than that of the ring.