Density Functional Theory of Mild Steel Corrosion in Acidic Media Using Dyes as Inhibitor: Adsorption onto Fe(110) from Gas Phase

Table 1

Condensed Fukui indices (Mulliken analyses) of IB, MB, and CV in gas phase.

	𝑓^−	𝑓^+	Mulliken atomic charges
IB	N(7) 0.046	C(9) 0.050	N(7) −0.415
	O(19) 0.072	O(19) 0.087	N(14) −0.416
	O(20) 0.071	O(20) 0.087	O(19) −0.475
			O(20) −0.475
MB	N(7) 0.061	N(7) 0.066	N(7) −0.295
	S(10) 0.056	S(10) 0.066	S(10) 0.009
	Cl(21) 0.238	Cl(21) 0.195	N(15) −0.339
			N(16) −0.332
			Cl(21) −0.583
CV	C(10) 0.054	C(10) 0.061	C(10) 0.120
	Cl(29) 0.214	Cl(29) 0.149	N( 7) −0.345
			N(24) −0.346
			Cl(29) −0.547