SavedAdd your journal

Journals / Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering / 2019 / Cilt: 61 - Sayı: 1

PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS

Gökhan GECE
Semra BİLGİÇ
Pages
55–68
Publication Date
2019-12-31
DOI
—
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

It was found that these electronic values can explain some features of the inhibition phenomena.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Density functional theory (DFT) calculations on pyrrole oligomers were carried out at the B3LYP/6-311+G(d,p) level to search the relationship between the molecular structure and corrosion inhibition.
📊
Key Findings & Data:The electronic properties such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy levels, energy gap (LUMO-HOMO) and dipole moment were computed.
💡
Conclusion & Impact:It was found that these electronic values can explain some features of the inhibition phenomena.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Pyrrole · Polypyrrole · Corrosion

Abstract

Density functional theory (DFT) calculations on pyrrole oligomers were carried out at the B3LYP/6-311+G(d,p) level to search the relationship between the molecular structure and corrosion inhibition. The electronic properties such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy levels, energy gap (LUMO-HOMO) and dipole moment were computed. It was found that these electronic values can explain some features of the inhibition phenomena.

🔖

Cite This Article

GECE, G., BİLGİÇ, S. (2019). PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS. Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering, Cilt: 61 - Sayı: 1, 55–68. https://ajindex.com/articles/827437

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (14)

  1. G. H. Koch, M. P. H. Brongers, N. G. Thompson, Y. P. Virmani and J. H. Payer, Corrosion costs and preventive strategies in the United States. U.S. Federal Highway Administration Report, 2002.
  2. F. Presuel-Moreno, M. A. Jakab, N. Tailleart, M. Goldman and J. R. Scully, Corrosionresistant metallic coatings. Materials Today 11 (2008) 14-23.
  3. G. O. Ilevbare, J. Yuan, R. G. Kelly and J. R. Scully, Inhibition of the corrosion of AA 2024: chromate conversion coating versus chromate additions. Corrosion 56 (2000) 227-242.
  4. I. M. Zin, R. L. Howard, S. J. Badger, J. D. Scantlebury and S. B. Lyon, The mode of action of chromate inhibitor in epoxy primer on galvanized steel. Progress in Organic Coatings 33 (1998) 203-210.
  5. M. Bazzaoui, J. I. Martins, E. A. Bazzaoui, T. C. Reis and L. Martins, Pyrrole electropolymerization on copper and brass in a single-step process from aqueous solution. Journal of Applied Electrochemistry 34 (2004) 815-822.
  6. B. N. Grgur, N. V. Krstajić, M. V. Vojnović, Č. Lačnjevac and Lj. Gajić-Krstajić, The influence of polypyrrole films on the corrosion behavior of iron in acid sulfate solutions. Progress in Organic Coatings 33 (1998) 1-6.
  7. D. W. Deberry, Modification of the electrochemical and corrosion behavior of stainless steels with an electroactive coating. Journal of the Electrochemical Society 132 (1985) 1022-1026.
  8. A. Michalik and M. Rohwerder, Conducting polymers for corrosion protection: a critical view. Zeitschrift für Physikalische Chemie, 219 (2005) 1547-1559.
  9. P. Zarras, N. Anderson, C. Webber, D. J. Irwin, A. Guenthner and J.D. Stenger-Smith, Progress in using conductive polymers as corrosion-inhibiting coatings. Radiation Physics and Chemistry 68 (2003) 387-394.
  10. H. Nguyen Thi Le, M. C. Bernard, B. Garcia-Renaud and C. Deslouis, Raman spectroscopy analysis of polypyrrole films as protective coatings on iron. Synthetic Metals, 140 (2004) 287-293.
  11. J. Reut, A. Öpik and K. Idla, Corrosion behavior of polypyrrole coated mild steel. Synthetic Metals, 102 (1999) 1392-1393.
  12. G. Gece, The use of quantum chemical methods in corrosion inhibitor studies. Corrosion Science, 50 (2008) 2981-2992.
  13. L. T. Jr. Sein, Y. Wei and S. A. Jansen, The role of adsorption of aniline trimers on the corrosion inhibition process: a ZINDO/1 study. Computational and Theoretical Polymer Science, 11 (2001) 83-88.
  14. L. T. Jr. Sein, Y. Wei and S. A. Jansen, Corrosion inhibition by aniline oligomers through charge transfer: a DFT approach. Synthetic Metals 143 (2004) 1-12. A. Yu