科研之友
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摘要
The corrosion inhibition characteristics of three Schiff bases used as inhibitors have been studied by quantum chemistry method at the level of DFT/B3LYP with the 6-31+G (d, p) base sets. Quantum chemical parameters such as highest occupied molecular orbital energy (E-HOMO), lowest unoccupied molecular orbital energy (E-LUMO), energy gap (Delta E), the charge distributions, the absolute electro-negativity values (chi), electron affinity (A), global hardness (eta), softness (sigma), ionization potential (I) and the fraction of electrons transferred from inhibitors to iron (Delta N) have been calculated. The relationships between the corrosion inhibitor efficiency (IE) and these quantum chemical parameters are discussed using linear regression analysis to determine the most effective parameter on inhibition efficiency, and the regression equations showed that the corrosion inhibition performances of these inhibitors have a good linear relationship to E-HOMO, chi and Q(N1). The theoretical data were well accorded with reported experimental results. Finally, this research may provide a theoretical inhibition performance prediction approach for new homologous inhibitors.
- 出版日期2012-12
- 单位重庆大学
