QSAR and Molecular Design of Imidazoline Derivatives as Corrosion Inhibitors
The quantitative structure-activity relationship (QSAR) of undecyl imidazoline corrosion inhibitors for anti-corrosion behavior towards hydrogen sulfide and carbon dioxide was studied using density functional theory (DFT) and regression analysis methods. A stepwise regression analysis
was used to determine the main independent factors that affected the activity of the compounds and a QSAR model was established. The stability and predictive ability of the model were examined by“leave-one-out”(LOO) cross-validation method. We found that the electron transfer parameter
(△N), the electrostatic charge of non-hydrogen atoms in the imidazole ring (∑Qring) and the mean molecular polarizability (α) were the main independent factors that contributed to corrosion inhibition. The fitting correlation coefficient (R2) and the cross-validation coefficient
(q2) values were 0.924 and 0.917, respectively. These values indicate that the model is of significant statistical quality and has an excellent predictive ability for corrosion inhibitors. Based on this established model, new molecules with high anti-corrosion properties for hydrogen sulfide
and carbon dioxide were theoretically designed. This model may be used as a theoretical reference for the design of new corrosion inhibitors.
Keywords: Corrosion inhibition performance; Imidazoline derivative; Molecular design; Quantitative structure-vity relationship; Quantumchemistry parameter
Document Type: Research Article
Publication date: 15 December 2009
- Acta Physico-Chimica Sinica, founded in 1985, is sponsored by the Chinese Chemical Society and organized by the College of Chemistry and Molecular Engineering, PekingUniversity. Since 1997, Acta Physico-Chimica Sinica has been indexed in SCI of ISI (US). Acta Physico-Chimica Sinica is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and material physical chemists. Manuscripts that are essentially reporting data, applications of data, or reviews of the literature are not suitable for publication in Acta Physico-Chimica Sinica.
- Editorial Board
- Information for Authors
- Submit a Paper
- Ingenta Connect is not responsible for the content or availability of external websites
- Access Key
- Free content
- Partial Free content
- New content
- Open access content
- Partial Open access content
- Subscribed content
- Partial Subscribed content
- Free trial content