Skip to main content

Table 2 The calculated inhibition efficiency % of benzimidazole (BI) and eight models

From: Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors

Molecules Iadd.% Ieadd.% Inhibition efficiency %
Theoretical (Ietheor.) Experimental
BI 0 0 73.800 73.8
4-NO2-BI -13.178 -9.725 64.075 ----
4-NH2-BI +10.422 +7.691 81.491 ----
5-NO2-BI -12.872 -9.500 64.300 ----
5-NH2-BI +14.724 +10.866 84.666 ----
6-NO2-BI -12.358 -9.120 64.680 ----
6-NH2-BI +14.839 +10.951 84.751 ----
7-NO2-BI -12.138 -8.958 64.842 ----
7-NH2-BI +16.002 +11.809 85.609 ----