Evaluation of newly synthesized phosphoramide derivatives as mild steel anti-corrosions using experimental and theoretical approaches

Gholivand, Khodayar; Faraghi, Mohammad; Mirzaei-Saatlo, Meysam; Badalkhani-Khamseh, Farideh; Salimi, Ghazaleh; Barzegari, Azam

doi:10.1016/j.molstruc.2022.134505

Cited by 12 publications

(4 citation statements)

References 39 publications

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“…The effects were solvent investigated through a self‐consistent reaction field (SCRF) using the polarizable continuum model (PCM) with the dielectric constant of water (ε = 78.36). In PCM, the solute part is implicity located inside a hollow surrounded by solvent part represented as a structurless material specified by its dielectic constant and solvent radius 16,25 …”

Section: Methodsmentioning

confidence: 99%

“…In PCM, the solute part is implicity located inside a hollow surrounded by solvent part represented as a structurless material specified by its dielectic constant and solvent radius. 16,25 3 | RESULTS AND DISCUSSION…”

Section: Computational Studymentioning

confidence: 99%

“…Moreover, organic corrosion inhibitors are established with several polar functional groups such as –NH 2 , –SH, –S–S–, –OH, –NO 2 , –CONH 2 , –NH–CS–NH–, –COOC 2 H 5 , and –PO, and aromatic rings offer strong steel‐inhibitor bondings, and anti‐corrosive compounds are formed on the protective interface of steel‐electrolyte 11–13 . The heteroatoms N, O, S, P, and π electrons of the aromatic rings of the inhibitor molecule transfer their charge into metallic d‐orbitals and via coordinate bonding (chemisorption mechanism) make metal protective covering 14–16 . Mild steel (MS)–inhibitor interaction in corrosive electrolytes such as hydrochloric acid, H 2 SO 4 , HNO 3 , and H 3 PO 4 is two stages: in the first step, the inhibitor molecules would be cationic form, because their heteroatoms are protonated, and in the second step, MS would be negatively charged due to the absorption of electrolyte ions on the surface.…”

Section: Introductionmentioning

confidence: 99%

“…[11][12][13] The heteroatoms N, O, S, P, and π electrons of the aromatic rings of the inhibitor molecule transfer their charge into metallic d-orbitals and via coordinate bonding (chemisorption mechanism) make metal protective covering. [14][15][16] Mild steel (MS)-inhibitor interaction in corrosive electrolytes such as hydrochloric acid, H 2 SO 4 , HNO 3 , and H 3 PO 4 is two stages: in the first step, the inhibitor molecules would be cationic form, because their heteroatoms are protonated, and in the second step, MS would be negatively charged due to the absorption of electrolyte ions on the surface. Therefore, the electrostatic forces between inhibitor molecules and MS with opposite charges are one of the dominant interactions in the acidic electrolyte environment.…”

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confidence: 99%

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Two novel phosphoramide derivatives moiety as corrosion inhibitor for mild steel: Experimental and theoretical study

Gholivand,

Barzegari,

Kashani

et al. 2023

Applied Organom Chemis

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Two novel phosphoramide containing thiazole derivatives with the name of bis(5‐amino‐1,3,4‐thiadiazol‐2‐yl) phenylphosphonotrithioate (C1) and O, O‐diethyl (5‐((diethoxyphosphorothioyl) thio)‐1,3,4‐thiadiazol‐2yl) phosphoramidothioate (C2) as corrosion inhibition were synthesized and identified by 1H NMR, 13C NMR, 31P NMR, IR, and mass spectroscopies. The electrochemical behavior of mild steel (MS) in hydrochloric acid 1‐M (HCl) solution was perused in the absence and presence of C1 and C2. To determine corrosion inhibition of phosphoramide compounds, scanning electron microscopy (SEM), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS) were used. The EIS results show that the charge transfer resistance increases with the addition of inhibitors to the hydrochloric acid solution. The most inhibitor efficiency was 89%, which demonstrated the appropriate anti‐corrosion property of C1. EIS results show better charge transfer resistance on the surface of MS at increased inhibitor concentrations. The PDP analysis showed that C1 and C2 are mixed‐type inhibitors. The PDP examination appeared that C1 and C2 are mixed‐type inhibitors. To way better get the comes about of corrosion inhibition and structure of target compounds, the highest occupied molecular orbital (HOMO) and least unoccupied molecular orbital (LUMO) energies, hardness, dipole moment, and electrophilicity index of synthesized compounds were explored computationally using the density functional theory (DFT) strategy. The hypothetical comes about in great understanding with the exploratory information.

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Section: Methodsmentioning

confidence: 99%

Section: Computational Studymentioning

confidence: 99%