This study aims to clarify the influence mechanism of pyridine ring substitution position on the performance of imidazolinyl pyridine-based preservatives, linking molecular structure with anti-corrosion performance. Two preservatives, MB2 and MB4, were designed. Their anti-corrosion performance and mechanism in 1 mol/L HCl were investigated via weight loss method, electrochemical tests, surface analysis: scanning electron microscope (SEM), energy dispersive X-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS) and theoretical calculations. Results show that at room temperature with 2.00 mmol/L dosage, MB4 achieves 99.08% anti-corrosion efficiency, surpassing MB2's 98.38%. At 313–333 K, MB4's efficiencies (93.96%–86.98%) far exceed MB2's (66.43%–51.82%), proving better temperature stability. SEM/EDS/XPS reveal both form protective films, but MB4's stronger adsorption enhances performance. Quantum chemical calculations show MB4's pyridine-4-aldehyde optimises nitrogen (N) atom electron cloud density for stronger metal interaction. Molecular dynamics (MD) simulations, mean square displacement (MSD) and free volume fraction (FFV) calculations indicate that imidazole rings adsorb on iron first, with carbon chains as hydrophobic barriers. MB4 has lower adsorption energy (−234.223 vs. −209.702 kcal·mol−1) and smaller free volume (13.61% vs. 14.24%), inhibiting ion diffusion. The study innovatively demonstrates para-substituted structures enhance efficiency via electronic effects and film compactness, guiding the development of temperature-resistant pickling preservatives.
Abd El-LateefHMKhalafMM. Synergistic inhibition effect of novel counterion-coupled surfactant based on rice bran oil and halide ion on the C-steel corrosion in molar sulphuric acid: experimental and computational approaches. J Mol Liq2021; 331: 115797.
2.
MazumderMaJAl-MuallemHAFaizM, et al.Design and synthesis of a novel class of inhibitors for mild steel corrosion in acidic and carbon dioxide-saturated saline media. Corros Sci2014; 87: 187–198.
3.
AbdelazizSBenamiraMMessaadiaL, et al.Green corrosion inhibition of mild steel in HCl medium using leaves extract of Arbutus unedo L. plant: an experimental and computational approach. Colloids Surf A-Physicochem Eng Aspects2021; 619: 126496. https://doi.org/10.1016/j.colsurfa.2021.126496
4.
BoughouesYBenamiraMMessaadiaL, et al.Adsorption and corrosion inhibition performance of some environmental friendly organic inhibitors for mild steel in HCl solution via experimental and theoretical study. Colloids Surf A-Physicochem Eng Aspects2020; 593: 124610. https://doi.org/10.1016/j.colsurfa.2020.124610
5.
HeraghMFTavakoliH. Electrochemical properties of a new green corrosion inhibitor derived from Prosopis farcta for St37 steel in 1 M hydrochloric acid. Met Mater Int2020; 26: 1654–1663.
6.
FarhadianARahimiASafaeiN, et al.A theoretical and experimental study of castor oil-based inhibitor for corrosion inhibition of mild steel in acidic medium at elevated temperatures. Corros Sci2020; 175: 108871. https://doi.org/10.1016/j.corsci.2020.108871
7.
KilinccekerGBasMZarifiF, et al.Experimental and computational investigation for (E)-2-hydroxy-5-(2-benzylidene) aminobenzoic acid Schiff base as a corrosion inhibitor for copper in acidic media. Iranian J Sci Technol Transac A-Sci2021; 45: 515–527.
8.
DeyabMAAwadallahAE. Advanced anticorrosive coatings based on epoxy/functionalized multiwall carbon nanotubes composites. Prog Org Coat2020; 139: 105423. https://doi.org/10.1016/j.porgcoat.2019.105423
9.
Mert BD. Corrosion protection of aluminum by electrochemically synthesized composite organic coating. Corros Sci2016; 103: 88–94.
10.
OlajireAA. Recent advances on organic coating system technologies for corrosion protection of offshore metallic structures. J Mol Liq2018; 269: 572–606.
11.
BuYAoJ-P. A review on photoelectrochemical cathodic protection semiconductor thin films for metals. Green Energy & Environment2017; 2: 331–362.
12.
ZhangWWGuoHLSunHQ, et al.Hydrothermal synthesis and photoelectrochemical performance enhancement of TiO2/graphene composite in photo-generated cathodic protection. Appl Surf Sci2016; 382: 128–134.
13.
FernándezAGCabezaLF. Anodic protection assessment using alumina-forming alloys in chloride molten salt for CSP plants. COATINGS2020; 10: 138.
14.
LiJWKongZLiuXX, et al.Strategies to anode protection in lithium metal battery: a review. Infomat2021; 3: 1333–1363. https://doi.org/10.1002/inf2.12189
15.
LiuCGuXLYangLN, et al.Ultralow-friction and ultralow-wear TiN-Ag solid solution coating in base oil. J Phys Chem Lett2020; 11: 1614–1621.
16.
Al-QudahMAAlgethamiFKFodehOA, et al.Eco-friendly methanolic Ajuga orientalis extract as corrosion inhibitor for aluminium in 1.0 M NaOH. Corrosion Eng Sci Technol2024; 59: 297–310.
17.
HaiYZhuYQTangL, et al.Investigation on the synthesis of a triazine derivative and its corrosion inhibition performance in CO2-saturated brine. Corrosion Eng Sci Technol2025; 220: 111288. https://doi.org/10.1177/1478422X251314175
18.
HuNZhuJYSongGN, et al.Synthesis of the vanillin-modified lauryl imidazoline derivative and its corrosion inhibition properties. Corrosion Eng Sci Technol2025; 19: e3048. https://doi.org/10.1177/1478422X251319152
19.
LambaSPatelSVishwakarmaR, et al.Biogenic corrosion inhibition through Bacillus coagulans on mild steel in mild acidic medium. Corrosion Eng Sci Technol2024; 59: 524–540.
20.
ZhangJQinSHWangF, et al.Impact of surfactant groups on the corrosion inhibition properties of superhydrophobic membranes on X80 steel. Corrosion Eng Sci Technol2024; 59: 363–380.
21.
MaQDengSZhangY, et al.A novel synergistic efficient inhibitor of Camellia oleifera fruit shell extract with sodium dodecylbenzene sulfonate for steel corrosion in sulfamic acid. J Mater Sci Technol2025; 239: 243–261.
22.
RanBQiangYLiuX, et al.Excellent performance of amoxicillin and potassium iodide as hybrid corrosion inhibitor for mild steel in HCl environment: adsorption characteristics and mechanism insight. J Mater Res Technol2024; 29: 5402–5411.
23.
KhanGNewazKMSBasirunWJ, et al.Application of natural product extracts as green corrosion inhibitors for metals and alloys in acid pickling processes: a review. Int J Electrochem Sci2015; 10: 6120–6134.
24.
YadavMKumarSSinhaRR, et al.Experimental and theoretical studies on synthesized compounds as corrosion inhibitor for mild steel in hydrochloric acid solution. J Dispersion Sci Technol2014; 35: 1751–1763.
25.
WangGLiWTWangX, et al.A Mannich-base imidazoline quaternary ammonium salt for corrosion inhibition of mild steel in HCl solution. Mater Chem Phys2023; 293: 126956. https://doi.org/10.1016/j.matchemphys.2022.126956
26.
ZhangWWLiHJWangYW, et al.Gravimetric, electrochemical and surface studies on the anticorrosive properties of 1-(2-pyridyl)-2-thiourea and 2-(imidazol-2-yl)-pyridine for mild steel in hydrochloric acid. New J Chem2018; 42: 12649–12665.
27.
HassanATHusseinRKAbou-KrishaM, et al.Density functional theory investigation of some pyridine dicarboxylic acids derivatives as corrosion inhibitors. Int J Electrochem Sci2020; 15: 4274–4286.
28.
LeisDGCurranBC. Electric moments of some γ-substituted pyridines. J Am Chem Soc1945; 67: 79–81.
29.
VermaCRheeKYQuraishiMA, et al.Pyridine based N-heterocyclic compounds as aqueous phase corrosion inhibitors: a review. J Taiwan Inst Chem Eng2020; 117: 265–277.
30.
IrohaNBDueke-EzeCUFasinaTM, et al.Anticorrosion activity of two new pyridine derivatives in protecting X70 pipeline steel in oil well acidizing fluid: experimental and quantum chemical studies. J Iran Chem Soc2022; 19: 2331–2346.
31.
MengYNingWBXuB, et al.Inhibition of mild steel corrosion in hydrochloric acid using two novel pyridine Schiff base derivatives: a comparative study of experimental and theoretical results. RSC Adv2017; 7: 43014–43029.
32.
AmraniZBarrahiAFaragAA, et al.Electrochemical, theoretical, and surface characterization of bis-Schiff-based corrosion inhibitors on carbon steel in HCl medium. Colloids Surf, A2025; 709: 136079.
33.
FaragAAToghanA. Unravelling the adsorption and anti-corrosion potency of newly synthesized thiazole Schiff bases on C-steel in 1 M HCl: computational and experimental implementations. Results Eng2025; 25: 104504.
34.
AbdelshafiNS,AhmedAF, Ali Amira M, et al. Multifunctional novel lanthanide complexes based on chromone moiety for corrosion inhibition. Mol Docking Anticancer Antimicrobial Appl2025; 39: e70009.
35.
ToghanAAlhussainHFawzyA, et al.One-pot synthesis of N'-(thiophen-2-ylmethylene)isonicotinohydrazide Schiff-base as a corrosion inhibitor for C-steel in 1 M HCl: theoretical, electrochemical, adsorption and spectroscopic inspections. J Mol Struct2024; 1318: 139315.
36.
FaragAAAl-ShomarSMAbdelshafiN S. Eco-friendly modified chitosan as corrosion inhibitor for carbon steel in acidic medium: experimental and in-depth theoretical approaches. Int J Biol Macromol2024; 279: 135408.
37.
DaoudiWAbdelkarimCMohammedEM, et al.New imidazole-Schiff base compounds for environmentally friendly anticorrosion protection in industrial pickling of mild steel. J Taibah Univ Sci2024; 18: 2377305.
38.
FaydyMELakhrissiBJamaC, et al.Electrochemical, surface and computational studies on the inhibition performance of some newly synthesized 8-hydroxyquinoline derivatives containing benzimidazole moiety against the corrosion of carbon steel in phosphoric acid environment. J Mater Res Technol2020; 9: 727–748.
39.
IdlahoussaineNLasriMIdouhliR, et al. Imidazole/pyridine-based derivative as a novel protectivity agent for mild steel corrosion in acidic solution: comprehensive investigations. J Mol Struct, 2024, 1305: 137705.
40.
RbaaMLakhrissiB. Novel oxazole and imidazole based on 8-hydroxyquinoline as a corrosion inhibition of mild steel in HCl solution: insights from experimental and computational studies. Surfaces Interfaces2019; 15: 43–59.
41.
SongYHWangPJTangZJ, et al.Experimental and theoretical investigations of a novel imidazoline quaternary ammonium salt as an effective inhibitor of Q235 steel in 1 M HCl. J Dispersion Sci Technol2024; 22: 1–16. https://doi.org/10.1080/01932691.2024.2414289
42.
SundariCDDSetiadjiSRamdhaniMA, et al. Additional halogen group (F, Cl, and Br) to 2-phenyl-imidazole[1,2α]pyridine on corrosion inhibition properties: a computational study. 2nd Annual Applied Science and Engineering Conference (AASEC 2017), 2018; 288: 012033.
43.
KumarHDhandaT. Cyclohexylamine an effective corrosion inhibitor for mild steel in 0.1 N H2SO4: experimental and theoretical (molecular dynamics simulation and FMO) study. J Mol Liq2021; 327: 114847.
44.
KumarPSoniIKudur JayaprakashG, et al.Experimental and theoretical studies of hexylmeythylimidazolium tetrafluoroborate ionic liquid as cathodic corrosion inhibitor for mild steel. Inorg Chem Commun2022; 146: 110110.
45.
ShamnamolGKRugmaPJohnS, et al.Unraveling the synergistic effect of cationic and anionic salt on the corrosion inhibition performance of Garcinia gummi-gutta leaf extract against mild steel in HCl medium. Results in Chemistry2023; 5: 100728.
46.
WangPJSongYHFanL, et al.Anticorrosion evaluation of novel Schiff-imidazole molecules for Q235 steel in 1.0 mol/L HCl by computational and experimental methodologies. J Mol Struct2024; 1306: 137793. https://doi.org/10.1016/j.molstruc.2024.137793
47.
AnsariKRChauhanDSQuraishiMA, et al.Bis(2-aminoethyl)amine-modified graphene oxide nanoemulsion for carbon steel protection in 15% HCl: effect of temperature and synergism with iodide ions. J Colloid Interface Sci2020; 564: 124–133.
48.
ZhangQGuoLHuangY, et al.Influence of an imidazole-based ionic liquid as electrolyte additive on the performance of alkaline Al-air battery. J Power Sources2023; 564: 232901.
49.
ZhuMHeZGuoL, et al.Corrosion inhibition of eco-friendly nitrogen-doped carbon dots for carbon steel in acidic media: performance and mechanism investigation. J Mol Liq2021; 342: 117583.
50.
ZhuMGuoLHeZ, et al.Insights into the newly synthesized N-doped carbon dots for Q235 steel corrosion retardation in acidizing media: a detailed multidimensional study. J Colloid Interface Sci2022; 608: 2039–2049.
51.
QiangYJLiHLanXJ. Self-assembling anchored film basing on two tetrazole derivatives for application to protect copper in sulfuric acid environment. J Mater Sci Technol2020; 52: 63–71.
52.
QiangYJZhangSTZhaoHC, et al.Enhanced anticorrosion performance of copper by novel N-doped carbon dots. Corros Sci2019; 161: 108193. https://doi.org/10.1016/j.corsci.2019.108193
53.
Tantawy AHSoliman KAAbd El-LateefHM. Novel synthesized cationic surfactants based on natural piper nigrum as sustainable-green inhibitors for steel pipeline corrosion in CO2-3.5%NaCl: DFT, Monte Carlo simulations and experimental approaches. J Cleaner Prod2020; 250: 119510.
54.
RenukaPHSrilathaRShreeSS, et al.Revitalizing sumatriptan: transforming expired medication into a potent solution for corrosion control in acidic environments. Corrosion Eng Sci Technol2024; 275: 2397–2411. https://doi.org/10.1177/1478422X241297611
55.
WangPJTangZJSongYH, et al.Comprehensive analysis of the corrosion inhibition effect of Houttuynia Cordata extract: experimental and theoretical research. Corrosion Eng Sci Technol2025; 60: 290–306.
56.
ZhengWPHaoLF. Enhancing corrosion resistance in HCl environments: comparative efficacy of a conjugated 3ph-Schiff base versus benzotriazole. Corrosion Eng Sci Technol2025; 15: 70243. https://doi.org/10.1177/1478422X241313050
57.
DoucheDElmsellemHAnouarEH, et al.Anti-corrosion performance of 8-hydroxyquinoline derivatives for mild steel in acidic medium: gravimetric, electrochemical, DFT and molecular dynamics simulation investigations. J Mol Liq2020; 308: 113042.
58.
BashirSThakurALgazH, et al.Corrosion inhibition performance of acarbose on mild steel corrosion in acidic medium: an experimental and computational study. Arab J Sci Eng2020; 45: 4773–4783.
59.
MandalSZamindarSSarkarS, et al.Quantum chemical and molecular dynamics simulation approach to investigate adsorption behaviour of organic azo dyes on TiO2 and ZnO surfaces. J Adhes Sci Technol2023; 37: 1649–1665.
60.
KadiriLOuassAHsissouR, et al.Adsorption properties of coriander seeds: spectroscopic kinetic thermodynamic and computational approaches. J Mol Liq2021; 343: 116971. https://doi.org/10.1016/j.molliq.2021.116971
61.
HuoSZhangWQiangY, et al.An improved green high-efficiency strategy using an amino acid derivative as electrolyte additives for corrosion inhibition in alkaline Al-air battery. J Power Sources2025; 629: 236064.
62.
ToghanAKhairyMHuangM, et al.Electrochemical, surface analysis, and theoretical investigation of 3-hydroxy-5-(phenylamino)-4-(p-tolyldiazenyl)thiophen-2-yl)(phenyl)methanone as a corrosion inhibitor for carbon steel in a molar hydrochloric acid solution. Int J Electrochem Sci2023; 18: 100070.
63.
BenhibaFBenzekriZKerroumY, et al.Assessment of inhibitory behavior of ethyl 5-cyano-4-(furan-2-yl)-2-me-thyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate as a corrosion inhibitor for carbon steel in molar HCl: theoretical approaches and experimental investigation. J Indian Chem Soc2023; 100: 100916.
64.
HsissouRDahmaniKEl MagriA, et al.A combined experimental and computational (DFT, RDF, MC and MD) investigation of epoxy resin as a potential corrosion inhibitor for mild steel in a 0.5 M H2SO4 Environment. Polymers (Basel)2023; 15: 1967. https://doi.org/10.3390/polym15081967
65.
UpadhyayAPurohitAKMahakurG, et al.Verification of corrosion inhibition of mild steel by some 4-Aminoantipyrine-based Schiff bases - impact of adsorbate substituent and cross-conjugation. J Mol Liq2021; 333: 115960. https://doi.org/10.1016/j.molliq.2021.115960
66.
HsissouRBenhibaFAbboutS, et al.Trifunctional epoxy polymer as corrosion inhibition material for carbon steel in 1.0 M HCl: MD simulations, DFT and complexation computations. Inorg Chem Commun2020; 115: 107858.
67.
PadashRSajadiGSJafariAH, et al.Corrosion control of aluminum in the solutions of NaCl, HCl and NaOH using 2,6-dimethylpyridine inhibitor: experimental and DFT insights. Mater Chem Phys2020; 244: 122681.
68.
SriplaiNSombatmankhongK. Corrosion inhibition by imidazoline and imidazoline derivatives: a review. Corros Rev2023; 41: 237–262.
69.
WangPJFanLSongYH, et al.Comprehensive analysis of the effect of new efficient and high temperature resistant imidazoline derivatives on the corrosion inhibition performance of Q235: experimental and theoretical studies. Surf Interface Anal2025; 57: 163–179.
70.
ZhangGHLiuGJWangTF. Synthesis and performances analysis of imidazoline quaternary ammonium salts containing thioureido group. Chem Eng Mater Prop2012; 33: 1474–1478.
71.
MohamedHGhithABellSG. The binding of nitrogen-donor ligands to the ferric and ferrous forms of cytochrome P450 enzymes. J Inorg Biochem2023; 242: 112168.
72.
FanYYYanDKChenXL, et al.Novel insights into the co-metabolism of pyridine with different carbon substrates: performance, metabolism pathway and microbial community. J Hazard Mater2024; 465: 133396. https://doi.org/10.1016/j.jhazmat.2023.133396
73.
HeFQiTGuoS, et al.Mechanistic insights into pyridine exposure induced toxicity in model Eisenia fetida species: evidence from whole-animal, cellular, and molecular-based perspectives. Chemosphere2023; 335: 139139–139139.
74.
ShenCPanXLWuXH, et al.Prediction of potential risk for flupyradifurone and its transformation products to hydrobionts. J Agric Food Chem2024; 72: 15151–15163. https://doi.org/10.1021/acs.jafc.4c03004
75.
Ternovskaya SAVlasenko VSNovikov AN, et al.Acute toxicity evaluation of pyridine derivatives of 3,4-dihydroquinoxalin-2-one and 3,4-Dihydro-2H-1,4-benzoxazin-2-one. Russ J Bioorg Chem2024; 50: 2627–2633.
76.
KhalafMMTantawyAHSolimanKA, et al.Cationic gemini-surfactants based on waste cooking oil as new ‘green’ inhibitors for N80-steel corrosion in sulphuric acid: a combined empirical and theoretical approaches. J Mol Struct2020; 1203: 127442.
77.
Abd El-LateefHMSolimanKATantawyAH. Novel synthesized Schiff Base-based cationic gemini surfactants: electrochemical investigation, theoretical modeling and applicability as biodegradable inhibitors for mild steel against acidic corrosion. J Mol Liq2017; 232: 478–498.
78.
ChaubeyNSinghVKQuraishi MA. Papaya peel extract as potential corrosion inhibitor for aluminium alloy in 1 M HCl: electrochemical and quantum chemical study. Ain Shams Eng J2018; 9: 1131–1140.
79.
DehghaniAMostafatabarAHBahlakehG, et al.A detailed study on the synergistic corrosion inhibition impact of the Quercetin molecules and trivalent europium salt on mild steel: electrochemical/surface studies, DFT modeling, and MC/MD computer simulation. J Mol Liq2020; 316: 113914.
80.
HaladuSAMu'azuNDAliSA, et al.Inhibition of mild steel corrosion in 1 M H2SO4 by a gemini surfactant 1,6-hexyldiyl-bis-(dimethyldodecylammonium bromide): ANN, RSM predictive modeling, quantum chemical and MD simulation studies. J Mol Liq2022; 350: 118533. https://doi.org/10.1016/j.molliq.2022.118533
81.
SinghPQuraishiMA. Corrosion inhibition of mild steel using Novel Bis Schiff’s Bases as corrosion inhibitors: electrochemical and surface measurement. Measurement (Mahwah N J)2016; 86: 114–124.
