期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1262, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2022.133025
关键词
Pyrazole-perimidine hybrids; Corrosion inhibition; Potentiodynamic polarization; Electrochemical impedance spectroscopy; DFT
资金
- Science and Technology Prac-tice & Research Centre of Yozgat Bozok University [6602b-FEF/16-9, T?BA]
Water soluble Pyrazole-Perimidine (PYR-PER) hybrids with various anchoring groups were synthesized and their corrosion inhibitive efficiencies for 304 stainless steel in 1.0 M hydrochloric acid were investigated. The hybrids effectively reduced corrosion current density, increased corrosion resistance, and functioned as mixed type inhibitors.
Water soluble Pyrazole-Perimidine (PYR-PER) hybrids bearing various anchoring groups has been synthesized and their corrosion inhibitive efficiencies for the 304 stainless steel in 1.0 M hydrochloric acid has been investigated by the electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), open circuit potential (OCP) measurements, and Density Functional Theory (DFT) B3LYP functional combined with 6-311 ++ G(d,p) basis set. The analyses show that all PYR-PER hybrids effectively reduced the corrosion current density, increased corrosion resistance and inhibited the corrosion of the 304 stainless steel in 1.0 M hydrochloric acid at 298 K. The results indicated that the hybrids functioned as a mixed type inhibitors with anodic suppression outweighing the cathodic one. Multi-functional heteroatoms and methyl, fluoride, chloride, and bromide substituents of pyrazole derivatives considerably enhanced the inhibition efficiencies of the hybrids. The highest corrosion inhibitive efficiency (as 97.45%) was achieved with PYR-PER3 bearing methyl and bromide anchoring groups on the benzene group of the main PYR-PER structure. Some quantum chemical parameters, EHOMO, ELUMO, AE , electronegativity, chemical hardness, chemical softness, electrophilicity index, proton affinity and AN electron transfer were also discussed. Additionally non-linear optical properties (NLO) were investigated. The results in the B3LYP technique supported by experimental results. (c) 2022 Elsevier B.V. All rights reserved.
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