QUANTUM CHEMISTRY STUDY ON THE STRUCTURE-ACTIVITY RELATIONSHIP OF CORROSION INHIBITOR

The relationships between corrosion inhibitor efficiency of 12 kinds of N-aryl-α-amido-benzyl group phosphinic acid and their electronic properties of molecules have been studied by using the quantum chemistry method at the level of AM1 with the 6-31G base sets .The relationships between the corrosion inhibitor efficiency and the result of the quantum chemistry calculation were discussed.It is found that the corrosion inhibition efficiencies of these inhibitors have a good linear relationship to the energy of Highest Occupied Molecular Orbital(HOMO),energy of Lowest Unoccupied Molecular Orbital(LUMO),energy gap between LUMO and HOMO,net charge of N atoms,and net charge sum of carbon atoms in benzene ring.The mechanism of corrosion inhibition was also discussed.