标题：Heterocyclic compounds as corrosion inhibitors for mild steel in hydrochloric acid medium — correlation between electronic structure and inhibition efficiency
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2011
卷号：2
期号：1
页码：13-17
出版社：University of Mohammed Premier Oujda
摘要：Relationships between electronic parameters of aromatic corrosion inhibitors and inhibition efficiency have been investigated. Our earlier results obtained for corrosion inhibitors o f mild-steel demonstrated that correlation exists between inhibition efficiency and the energy band gap (.E) between the energy of the highest occupied molecular orbital (EHOMO) and the lowest unoccupied molecular orbital (ELUMO). It was found that efficiency (related to 0.001 M inhibito r concentration) is optimal at .E .1.3 beta. These investigations have been extended to include new classes of molecules, namely oxadiazole, thiadiazole, and triazole derivatives. The new results have modified the conclusions drawn from earlier investigations: efficiency depends, besides .E, on the conformation of the molecules, viz. planar (unsaturated) molecules are more efficient than partially saturated (and therefore twisted) derivatives
