Theoretical study for chromen azodyes derivative compounds as anti-corrosive

Abstract

Abstract The anti-corrosive behaviour of some azodyes compounds derivatives,(a)4,6,7-trimethyl-8-((2-nitrophenyl) diazenyl)-2H-chromen-2-one, (b)2-((4,6,7-trimethyl-2-oxo-chromen-8-yl) diazenyl) benzoic acid, (c) 4,6,7-trimethyl-8-(phenyldiazenyl)-chromen-2-one, (d) 8-((2-hydroxyphenyl) diazenyl)-4,6,7-trimethyl-chromen-2-one and (e) 8-((2-methoxyphenyl) diazenyl)-4,6,7-trimethyl-chromen-2-one are investigated using density functional B3LYP/6-311G. Electronic properties such as; the highest occupied molecular orbital, the lowest unoccupied molecular orbital, the dipole moment, the softness, total energy and the total negative charge are calculated to find a relation between their structural properties and the inhibition efficiency. The calculated quantum chemical parameters correlated to the inhibition efficiency are measured. The results showed a good correlation between the experimental inhibition efficiency and the quantum chemical parameters.