Development of QSPR models for furan derivatives as corrosion inhibitors for mild steel

Abstract

The quantitative structure-property relationship QSPR method has been used to analyze the corrosion inhibition properties of furan derivative inhibitors against mild steel. This modeling is based on the correlation between corrosion inhibition efficiency (IE%) and several electronic properties of compounds such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), EL-H (gap energy), μ (dipole moment), IP (ionization potential), EA (electron affinity), ƞ (hardness), σ (softness), χ (electronegativity), ∆N (fraction of electron transfer), ω (electrophilicity index), ∆EB-D (back-donation energy), Log P, Vm (critical volume), and Mr (relative molecular mass). These properties were calculated using DFT at B3LYP/6–31 G(d). Statistically, they analyzed using four methods: partial least squares regression PLS, principal component regression PCR, multiple linear regression MLR, and principal component analysis PCA. The best QSPR modeling results are by PCR statistical analysis. It is proven by the validation results (R2 = 0.976; R2adj = 0.90) and analysis of collinearity in the data. The predictions of the four furan-derived compounds from PCR modeling gave promising results.