Synthesis, characterization and computational chemical study of novel pyrazole derivatives as anticorrosion and antiscalant agents

• Published in: Journal of molecular structure 2017-11, Vol.1147, p.714-724
• Main Authors: El-Taib Heakal, F., Attia, S.K., Rizk, S.A., Abou Essa, M.A., Elkholy, A.E.
• Format: Article
• Language: English
• Subjects: Antiscalants; Corrosion inhibitors; DFT; Fukui indices; Molecular dynamics; Pyrazole derivatives
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2017.07.006

Metals corrosion and scales deposition are two serious problems of heavy burden in most industries. Both problems can be mitigated by adding special chemicals capable of being adsorbed on metallic surfaces as well as on scale growing crystal surfaces. Efficient materials should be rich in functional groups containing heteroatoms and/or π bonds for supporting their adsorbability on surfaces. In the present work, four novel pyrazole derivatives were synthesized and characterized for their structures using elemental analysis and spectroscopic tools. The tested compounds were fabricated by treating 2,3-diaryloxirane-2,3-dicarbonitriles with different nitrogen nucleophiles. The density functional theory (DFT) was then applied to explore the structural and electronic characteristics of these materials. Molecular dynamics simulation was also run to scrutinize the ability of the prepared compounds to act as corrosion inhibitors and antiscalant agents by adsorbing on Fe and CaSO4 surfaces. •Four pyrazoles were synthesized and characterized elementally and spectroscopically.•DFT method was employed to fully scrutinize their structural characteristics.•Molecular dynamics simulation is used to test their adsorbability on Fe and CaSO4.