Table 8 Chemical structural descriptors of the Fe–BM-01 complex.

From: Design, synthesis, and evaluation of a pyrazole-based corrosion inhibitor: a computational and experimental study

Complex

EHOMO (ev)

ELUMO (ev)

∆E (eV)

µ (Debye)

ΔN

Fe–(BM-01)

− 5.280

− 0.603

4.677

9.220

0.8676

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