A Platform Approach for Designing Sustainable Indole Thiosemicarbazone Corrosion Inhibitors with Enhanced Adsorption Properties

Koushik, A. S.; Finley, Demetrius; Intan, Nadia N.; Showman, Lucas J.; Podolak, Kyle; Crandall, Zachery; Windus, Theresa L.; Pfaendtner, Jim; Waldvogel, Siegfried R.; Kraus, George A.; Tessonnier, Jean-Philippe

doi:10.1021/acs.langmuir.5c00183

A Platform Approach for Designing Sustainable Indole Thiosemicarbazone Corrosion Inhibitors with Enhanced Adsorption Properties

Journal Article · Mon Mar 24 00:00:00 EDT 2025 · Langmuir

DOI:https://doi.org/10.1021/acs.langmuir.5c00183· OSTI ID:2558002

Koushik, A. S. ^[1]; Finley, Demetrius ^[1]; ^[2]; Showman, Lucas J. ^[1]; Podolak, Kyle ^[1]; Crandall, Zachery ^[3]; ^[3]; ^[4]; Waldvogel, Siegfried R. ^[5]; ^[1]; ^[1]

Iowa State Univ., Ames, IA (United States)
Univ. of Washington, Seattle, WA (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Iowa State Univ., Ames, IA (United States); Ames Laboratory (AMES), Ames, IA (United States)
North Carolina State University, Raleigh, NC (United States)
Max Planck Institute for Chemical Energy Conversion, Mülheim an der Ruhr (Germany)

With an estimated global cost of $2.5 trillion per year, metal corrosion represents a major challenge across all industrial sectors. Numerous inorganic and organic corrosion inhibitors have been developed, but there are growing concerns about their toxicity and impact on the environment. Here, in this work, superior organic corrosion inhibitors based on indole-3-carboxaldehyde, a compound commonly found in the digestive system, and thiosemicarbazones, a safe class of ligands, were designed and studied for mild steel in pH 1 sulfuric acid solutions. Electroanalytical techniques and gravimetric tests revealed inhibition efficiencies as high as 98.9% at 30 °C. Models using Langmuir isotherms gave adsorption equilibrium constants K_ads of 2 to 9 × 10⁴ M^–1 and corresponding Gibbs free energies of adsorption (ΔG_ads) as high as -41.44 kJ mol^–1, indicating their chemisorption. SEM images confirmed the efficacy of these corrosion inhibitors, as surface features showed limited to no changes after tests. Surface analysis by XPS and LC-MS revealed inhibitor concentrations on the order of 0.7 to 1.8 μg cm^–2 for the best compounds, further underlining their performance at low concentrations. Mapping of the surface by MALDI-MS further confirmed the homogeneous coating of the steel surface, with no visible fluctuations in concentrations. As all inhibitors shared the same indole thiosemicarbazone platform, unique structure–performance relationships were drawn from theoretical calculations. Notably, DFT and AIMD explained the differences in performance, highlighting the role of side groups in the distribution of the molecular orbitals and the role of water molecules in enhancing the electronic properties of the organic corrosion inhibitors and promoting their chemisorption.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Bioenergy Technologies Office (BETO); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-07CH11358; EE0008492; AC02-05CH11231

OSTI ID:: 2558002

Alternate ID(s):: OSTI ID: 2569942

Report Number(s):: AL-J--766

Journal Information:: Langmuir, Journal Name: Langmuir Journal Issue: 12 Vol. 41; ISSN 0743-7463

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (92)

GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent-excluding surface: GEPOL Pascual-ahuir, J. L.; Silla, E.; Tuñon, I. Journal of Computational Chemistry, Vol. 15, Issue 10 https://doi.org/10.1002/jcc.540151009	journal	October 1994
Imaging with backscattered electrons in a scanning electron microscope: Imaging with Backscattered Electrons Robinson, V. N. E. Scanning, Vol. 3, Issue 1 https://doi.org/10.1002/sca.4950030103	journal	January 1980
Imaging MALDI Mass Spectrometry of Sphingolipids Using an Oscillating Capillary Nebulizer Matrix Application System Chen, Yanfeng; Liu, Ying; Allegood, Jeremy Methods in Molecular Biology https://doi.org/10.1007/978-1-60761-746-4_7	book	January 2010
A combined electrochemical and theoretical study of pyridine-based Schiff bases as novel corrosion inhibitors for mild steel in hydrochloric acid medium Dohare, Parul; Quraishi, M. A.; Obot, I. B. Journal of Chemical Sciences, Vol. 130, Issue 1 https://doi.org/10.1007/s12039-017-1408-x	journal	January 2018
Mutagenic and carcinogenic actions of chromium and its compounds Mamyrbaev, Arstan Abdramanovich; Dzharkenov, Timur Agataevich; Imangazina, Zina Amangalievna Environmental Health and Preventive Medicine, Vol. 20, Issue 3 https://doi.org/10.1007/s12199-015-0458-2	journal	April 2015
In-silico approach to understand the inhibition of corrosion by some potent triazole derivatives of pyrimidine for steel Umar, Bello Abdullahi; Uzairu, Adamu SN Applied Sciences, Vol. 1, Issue 11 https://doi.org/10.1007/s42452-019-1451-y	journal	October 2019
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects Miertuš, S.; Scrocco, E.; Tomasi, J. Chemical Physics, Vol. 55, Issue 1 https://doi.org/10.1016/0301-0104(81)85090-2	journal	February 1981
Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes Miertus̃, S.; Tomasi, J. Chemical Physics, Vol. 65, Issue 2 https://doi.org/10.1016/0301-0104(82)85072-6	journal	March 1982
Corrosion and protection of the metallic structures in the petroleum industry due to corrosion and the techniques for protection Makhlouf, Abdel Salam H.; Herrera, Victor; Muñoz, Edgar Handbook of Materials Failure Analysis https://doi.org/10.1016/B978-0-08-101928-3.00006-9	book	January 2018
Chromates as corrosion inhibitors Zehra, Saman; Mobin, Mohammad; Aslam, Jeenat Inorganic Anticorrosive Materials https://doi.org/10.1016/B978-0-323-90410-0.00014-3	book	January 2022
Microbial Synthesis and Degradation of Indole-3-acetic Acid Kosuge, T.; Heskett, M. G.; Wilson, E. E. Journal of Biological Chemistry, Vol. 241, Issue 16 https://doi.org/10.1016/S0021-9258(18)99834-0	journal	August 1966
Molybdate in corrosion inhibition—A review Vukasovich, M. S.; Farr, J. P. G. Polyhedron, Vol. 5, Issue 1-2 https://doi.org/10.1016/S0277-5387(00)84963-3	journal	January 1986
Computational Study of Some Amino Acid Derivatives as Potential Corrosion Inhibitors for Different Metal Surfaces and in Different Media Kabanda, Mwadham M.; Obot, Ime B.; Ebenso, Eno E. International Journal of Electrochemical Science, Vol. 8, Issue 8 https://doi.org/10.1016/S1452-3981(23)13152-X	journal	August 2013
Corrosion Behavior of Mild Steel in Hydrochloric Acid Solutions Noor, Ehteram A.; Al-Moubaraki, Aisha H. International Journal of Electrochemical Science, Vol. 3, Issue 7 https://doi.org/10.1016/S1452-3981(23)15485-X	journal	July 2008
Enhanced corrosion resistance of mild steel in normal sulfuric acid medium by 2,5-bis(n-thienyl)-1,3,4-thiadiazoles: Electrochemical, X-ray photoelectron spectroscopy and theoretical studies Lebrini, M.; Lagrenée, M.; Traisnel, M. Applied Surface Science, Vol. 253, Issue 23 https://doi.org/10.1016/j.apsusc.2007.05.062	journal	September 2007
Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Cr, Mn, Fe, Co and Ni Biesinger, Mark C.; Payne, Brad P.; Grosvenor, Andrew P. Applied Surface Science, Vol. 257, Issue 7, p. 2717-2730 https://doi.org/10.1016/j.apsusc.2010.10.051	journal	January 2011
Inhibitive effect of sodium (E)-4-(4-nitrobenzylideneamino)benzoate on the corrosion of some metals in sodium chloride solution Talebian, M.; Raeissi, K.; Atapour, M. Applied Surface Science, Vol. 447 https://doi.org/10.1016/j.apsusc.2018.04.073	journal	July 2018
Accessing the robustness of adventitious carbon for charge referencing (correction) purposes in XPS analysis: Insights from a multi-user facility data review Biesinger, Mark C. Applied Surface Science, Vol. 597 https://doi.org/10.1016/j.apsusc.2022.153681	journal	September 2022
Mechanistic evaluation of adsorption and corrosion inhibition capabilities of novel indoline compounds for oil well/tubing steel in 15% HCl Sarkar, Tarun Kanti; Yadav, Mahendra; Obot, I. B. Chemical Engineering Journal, Vol. 431 https://doi.org/10.1016/j.cej.2021.133481	journal	March 2022
The comparison of imidazolium Gemini surfactant [C14-4-C14im]Br2 and its corresponding monomer as corrosion inhibitors for A3 carbon steel in hydrochloric acid solutions: Experimental and quantum chemical studies Zhou, Ting; Yuan, Jing; Zhang, Zhiqing Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 575 https://doi.org/10.1016/j.colsurfa.2019.05.004	journal	August 2019
Exploring the potential of a new 1,2,4-triazole derivative for corrosion protection of carbon steel in HCl: A computational and experimental evaluation Naciri, Manal; El Aoufir, Yasmina; Lgaz, Hassane Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 597 https://doi.org/10.1016/j.colsurfa.2020.124604	journal	July 2020
Experimental and theoretical studies of chitosan derivatives as green corrosion inhibitor for oil and gas well acid acidizing Wang, Dingli; Li, Yongming; Chang, Tai Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 628 https://doi.org/10.1016/j.colsurfa.2021.127308	journal	November 2021
Temperature effect on mild steel corrosion in acid media in presence of azoles Popova, A. Corrosion Science, Vol. 49, Issue 5 https://doi.org/10.1016/j.corsci.2006.10.020	journal	May 2007
Caffeic acid as a green corrosion inhibitor for mild steel de Souza, F. S.; Spinelli, A. Corrosion Science, Vol. 51, Issue 3 https://doi.org/10.1016/j.corsci.2008.12.013	journal	March 2009
Synergistic inhibition behaviour of methylbenzyl quaternary imidazoline derivative and iodide ions on mild steel in H2SO4 solutions Okafor, Peter C.; Zheng, Yugui Corrosion Science, Vol. 51, Issue 4 https://doi.org/10.1016/j.corsci.2009.01.027	journal	April 2009
Corrosion monitoring of mild steel in sulphuric acid solutions in presence of some thiazole derivatives – Molecular dynamics, chemical and electrochemical studies Khaled, K. F.; Amin, Mohammed A. Corrosion Science, Vol. 51, Issue 9 https://doi.org/10.1016/j.corsci.2009.05.023	journal	September 2009
A novel Schiff base-based cationic gemini surfactants: Synthesis and effect on corrosion inhibition of carbon steel in hydrochloric acid solution Hegazy, M. A. Corrosion Science, Vol. 51, Issue 11 https://doi.org/10.1016/j.corsci.2009.06.046	journal	November 2009
Experimental and theoretical investigation of organic compounds as inhibitors for mild steel corrosion in sulfuric acid medium Bahrami, M. J.; Hosseini, S. M. A.; Pilvar, P. Corrosion Science, Vol. 52, Issue 9 https://doi.org/10.1016/j.corsci.2010.04.024	journal	September 2010
Inhibition of mild steel corrosion by Rabeprazole sulfide Pavithra, M. K.; Venkatesha, T. V.; Punith Kumar, M. K. Corrosion Science, Vol. 60 https://doi.org/10.1016/j.corsci.2012.04.003	journal	July 2012
Experimental and theoretical evaluation of semicarbazones and thiosemicarbazones as organic corrosion inhibitors Goulart, Carla Marins; Esteves-Souza, Andressa; Martinez-Huitle, Carlos Alberto Corrosion Science, Vol. 67 https://doi.org/10.1016/j.corsci.2012.10.029	journal	February 2013
Experimental and theoretical evaluation of two pyridinecarboxaldehyde thiosemicarbazone compounds as corrosion inhibitors for mild steel in hydrochloric acid solution Xu, Bin; Yang, Wenzhong; Liu, Ying Corrosion Science, Vol. 78 https://doi.org/10.1016/j.corsci.2013.10.007	journal	January 2014
Novel benzimidazole derivatives as corrosion inhibitors of mild steel in the acidic media. Part II: Theoretical studies Cao, Ziyi; Tang, Yongming; Cang, Hui Corrosion Science, Vol. 83 https://doi.org/10.1016/j.corsci.2014.02.025	journal	June 2014
Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives Obot, I. B.; Gasem, Z. M. Corrosion Science, Vol. 83 https://doi.org/10.1016/j.corsci.2014.03.008	journal	June 2014
Application of corrosion inhibitors for steels in acidic media for the oil and gas industry: A review Finšgar, Matjaž; Jackson, Jennifer Corrosion Science, Vol. 86 https://doi.org/10.1016/j.corsci.2014.04.044	journal	September 2014
New 1 H -pyrrole-2,5-dione derivatives as efficient organic inhibitors of carbon steel corrosion in hydrochloric acid medium: Electrochemical, XPS and DFT studies Zarrouk, A.; Hammouti, B.; Lakhlifi, T. Corrosion Science, Vol. 90 https://doi.org/10.1016/j.corsci.2014.10.052	journal	January 2015
Synergic effect of methyl acrylate and N-cetylpyridinium bromide in N-cetyl-3-(2-methoxycarbonylvinyl)pyridinium bromide molecule for X70 steel protection Xia, Guangqiang; Jiang, Xiaohui; Zhou, Limei Corrosion Science, Vol. 94 https://doi.org/10.1016/j.corsci.2015.02.005	journal	May 2015
Structure of a novel Benzyl Quinolinium Chloride derivative and its effective corrosion inhibition in 15wt.% hydrochloric acid Yang, Zhen; Zhan, Fengtao; Pan, Yuan Corrosion Science, Vol. 99 https://doi.org/10.1016/j.corsci.2015.07.023	journal	October 2015
Corrosion inhibition of mild steel in 0.5 M HCL by substituted 1,3,4-oxadiazole Raviprabha, K.; Bhat, Ramesh S. Egyptian Journal of Petroleum, Vol. 32, Issue 2 https://doi.org/10.1016/j.ejpe.2023.03.002	journal	June 2023
Electrochemical and quantum chemical study of purines as corrosion inhibitors for mild steel in 1M HCl solution Yan, Ying; Li, Weihua; Cai, Lankun Electrochimica Acta, Vol. 53, Issue 20 https://doi.org/10.1016/j.electacta.2008.03.065	journal	August 2008
Corrosion inhibition of mild steel by alkylimidazolium ionic liquids in hydrochloric acid Zhang, Q. B.; Hua, Y. X. Electrochimica Acta, Vol. 54, Issue 6 https://doi.org/10.1016/j.electacta.2008.10.025	journal	February 2009
Adsorption and inhibition effect of 6-benzylaminopurine on cold rolled steel in 1.0M HCl Li, Xianghong; Deng, Shuduan; Fu, Hui Electrochimica Acta, Vol. 54, Issue 16 https://doi.org/10.1016/j.electacta.2009.02.084	journal	June 2009
Electrochemical investigation on the corrosion inhibition of mild steel by Quinazoline Schiff base compounds in hydrochloric acid solution Khan, Ghulamullah; Basirun, Wan Jeffrey; Kazi, Salim Newaz Journal of Colloid and Interface Science, Vol. 502 https://doi.org/10.1016/j.jcis.2017.04.061	journal	September 2017
Inhibitive and adsorption behavior of thiadiazole derivatives on carbon steel corrosion in CO2-saturated oilfield produced water: Effect of substituent group on efficiency Zhang, Q. H.; Hou, B. S.; Zhang, G. A. Journal of Colloid and Interface Science, Vol. 572 https://doi.org/10.1016/j.jcis.2020.03.065	journal	July 2020
Experimental and computational investigations on the anti-corrosive and adsorption behavior of 7-N,N’-dialkyaminomethyl-8-Hydroxyquinolines on C40E steel surface in acidic medium El Faydy, Mohamed; Benhiba, Fouad; About, Hafida Journal of Colloid and Interface Science, Vol. 576 https://doi.org/10.1016/j.jcis.2020.05.010	journal	September 2020
Investigation on corrosion inhibition and adsorption mechanism of triazine-thiourea derivatives at mild steel / HCl solution interface: Electrochemical, XPS, DFT and Monte Carlo simulation approach Paul, Priya Kumari; Yadav, Mahendra Journal of Electroanalytical Chemistry, Vol. 877 https://doi.org/10.1016/j.jelechem.2020.114599	journal	November 2020
Theoretical prediction and electrochemical evaluation of vinylimidazole and allylimidazole as corrosion inhibitors for mild steel in 1 M HCl Obot, I. B.; Umoren, S. A.; Gasem, Z. M. Journal of Industrial and Engineering Chemistry, Vol. 21 https://doi.org/10.1016/j.jiec.2014.05.049	journal	January 2015
Corrosion inhibition effect of non-toxic α-amino acid compound on high carbon steel in low molar concentration of hydrochloric acid Loto, Roland Tolulope Journal of Materials Research and Technology, Vol. 8, Issue 1 https://doi.org/10.1016/j.jmrt.2017.09.005	journal	January 2019
Halogen-substituted thiazole derivatives as corrosion inhibitors for mild steel in 0.5 M sulfuric acid at high temperature Gong, Weinan; Xu, Bin; Yin, Xiaoshuang Journal of the Taiwan Institute of Chemical Engineers, Vol. 97 https://doi.org/10.1016/j.jtice.2019.02.018	journal	April 2019
Inhibitive effect of ceftazidime on corrosion of mild steel in hydrochloric acid solution Singh, Ashish Kumar; Shukla, Sudhish Kumar; Singh, Manjeet Materials Chemistry and Physics, Vol. 129, Issue 1-2 https://doi.org/10.1016/j.matchemphys.2011.03.054	journal	September 2011
Carboxymenthylchitosan as an ecofriendly inhibitor for mild steel in 1 M HCl Cheng, Sha; Chen, Shougang; Liu, Tao Materials Letters, Vol. 61, Issue 14-15 https://doi.org/10.1016/j.matlet.2006.11.102	journal	June 2007
5-(Phenylthio)-3H-pyrrole-4-carbonitriles as effective corrosion inhibitors for mild steel in 1 M HCl: Experimental and theoretical investigation Verma, Chandrabhan; Ebenso, E. E.; Bahadur, I. Journal of Molecular Liquids, Vol. 212 https://doi.org/10.1016/j.molliq.2015.09.009	journal	December 2015
Novel synthesized Schiff Base-based cationic gemini surfactants: Electrochemical investigation, theoretical modeling and applicability as biodegradable inhibitors for mild steel against acidic corrosion Abd El-Lateef, Hany M.; Soliman, Kamal A.; Tantawy, Ahmed H. Journal of Molecular Liquids, Vol. 232 https://doi.org/10.1016/j.molliq.2017.02.105	journal	April 2017
Adsorption and performance of ammonium-based ionic liquids as corrosion inhibitors of steel Arellanes-Lozada, Paulina; Olivares-Xometl, Octavio; Likhanova, Natalya V. Journal of Molecular Liquids, Vol. 265 https://doi.org/10.1016/j.molliq.2018.04.153	journal	September 2018
Electrochemical, DFT and MD simulation of newly synthesized triazolotriazepine derivatives as corrosion inhibitors for carbon steel in 1 M HCl El Bakri, Youness; Guo, Lei; Anouar, El Hassane Journal of Molecular Liquids, Vol. 274 https://doi.org/10.1016/j.molliq.2018.11.048	journal	January 2019
Experimental, DFT calculations and MC simulations concept of novel quinazolinone derivatives as corrosion inhibitor for mild steel in 1.0 M HCl medium Errahmany, Nordine; Rbaa, Mohamed; Abousalem, Ashraf S. Journal of Molecular Liquids, Vol. 312 https://doi.org/10.1016/j.molliq.2020.113413	journal	August 2020
Corrosion inhibition of steel using different families of organic compounds: Past and present progress Aslam, Ruby; Serdaroglu, Goncagul; Zehra, Saman Journal of Molecular Liquids, Vol. 348 https://doi.org/10.1016/j.molliq.2021.118373	journal	February 2022
Protection of mild steel corrosion by three new quinazoline derivatives: experimental and DFT studies Kumar, C. B. Pradeep; Prashanth, M. K.; Mohana, K. N. Surfaces and Interfaces, Vol. 18 https://doi.org/10.1016/j.surfin.2020.100446	journal	March 2020
Synthesis, antibacterial study and corrosion inhibition potential of newly synthesis oxathiolan and triazole derivatives of 8-hydroxyquinoline: Experimental and theoretical approach Rbaa, M.; Abousalem, Asharf S.; Rouifi, Z. Surfaces and Interfaces, Vol. 19 https://doi.org/10.1016/j.surfin.2020.100468	journal	June 2020
Some Quinoxalin-6-yl Derivatives as Corrosion Inhibitors for Mild Steel in Hydrochloric Acid: Experimental and Theoretical Studies Olasunkanmi, Lukman O.; Obot, Ime B.; Kabanda, Mwadham M. The Journal of Physical Chemistry C, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpcc.5b03285	journal	July 2015
Gravimetric, Electrochemical, Surface Morphology, DFT, and Monte Carlo Simulation Studies on Three N-Substituted 2-Aminopyridine Derivatives as Corrosion Inhibitors of Mild Steel in Acidic Medium Verma, Chandrabhan; Olasunkanmi, Lukman O.; Quadri, Taiwo W. The Journal of Physical Chemistry C, Vol. 122, Issue 22 https://doi.org/10.1021/acs.jpcc.8b02740	journal	May 2018
Triacetic Acid Lactone and 4-Hydroxycoumarin as Bioprivileged Molecules for the Development of Performance-Advantaged Organic Corrosion Inhibitors Huo, Jiajie; Bradley, William; Podolak, Kyle ACS Sustainable Chemistry & Engineering, Vol. 10, Issue 35 https://doi.org/10.1021/acssuschemeng.2c02940	journal	August 2022
Experimental and Theoretical Study on the Corrosion Inhibition of Mild Steel by 1-Octyl-3-methylimidazolium l-Prolinate in Sulfuric Acid Solution Zheng, Xingwen; Zhang, Shengtao; Gong, Min Industrial & Engineering Chemistry Research, Vol. 53, Issue 42 https://doi.org/10.1021/ie502578q	journal	October 2014
Solvent effects. 1. The mediation of electrostatic effects by solvents Wong, Ming Wah; Frisch, Michael J.; Wiberg, Kenneth B. Journal of the American Chemical Society, Vol. 113, Issue 13 https://doi.org/10.1021/ja00013a010	journal	June 1991
Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acid Wong, Ming Wah; Wiberg, Kenneth B.; Frisch, Michael J. Journal of the American Chemical Society, Vol. 114, Issue 2 https://doi.org/10.1021/ja00028a019	journal	January 1992
Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study Wong, Ming Wah; Wiberg, Kenneth B.; Frisch, Michael J. Journal of the American Chemical Society, Vol. 114, Issue 5 https://doi.org/10.1021/ja00031a017	journal	February 1992
Electric Moments of Molecules in Liquids Onsager, Lars Journal of the American Chemical Society, Vol. 58, Issue 8 https://doi.org/10.1021/ja01299a050	journal	August 1936
N-(3-(Dimethyl benzyl ammonio)propyl)alkanamide chloride derivatives as corrosion inhibitors for mild steel in 1 M HCl solution: experimental and theoretical investigation Shaban, Samy M. RSC Advances, Vol. 6, Issue 46 https://doi.org/10.1039/C6RA00252H	journal	January 2016
Newly synthesized quercetin derivatives as corrosion inhibitors for mild steel in 1 M HCl: combined experimental and theoretical investigation Sukul, Dipankar; Pal, Aparesh; Saha, Sourav Kr. Physical Chemistry Chemical Physics, Vol. 20, Issue 9 https://doi.org/10.1039/C7CP06848D	journal	January 2018
Corrosion control of mild steel in 0.1 M H₂SO₄solution by benzimidazole and its derivatives: an experimental and theoretical study Zhou, Yang; Guo, Lei; Zhang, Shengtao RSC Advances, Vol. 7, Issue 39 https://doi.org/10.1039/C7RA02192E	journal	January 2017
Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe(110) surface using the DFTB method Guo, Lei; Qi, Chengwei; Zheng, Xingwen RSC Advances, Vol. 7, Issue 46 https://doi.org/10.1039/C7RA04120A	journal	January 2017
Functionalized 2-hydrazinobenzothiazole with carbohydrates as a corrosion inhibitor: electrochemical, XPS, DFT and Monte Carlo simulation studies Shaw, Parinita; Obot, I. B.; Yadav, M. Materials Chemistry Frontiers, Vol. 3, Issue 5 https://doi.org/10.1039/C9QM00096H	journal	January 2019
Experimental and theoretical investigations of four amine derivatives as effective corrosion inhibitors for mild steel in HCl medium Boughoues, Yasmine; Benamira, Messaoud; Messaadia, Lyamine RSC Advances, Vol. 10, Issue 40 https://doi.org/10.1039/D0RA03560B	journal	January 2020
Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions Kirkwood, John G. The Journal of Chemical Physics, Vol. 2, Issue 7 https://doi.org/10.1063/1.1749489	journal	July 1934
Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application Wong, Ming Wah; Wiberg, Kenneth B.; Frisch, Michael The Journal of Chemical Physics, Vol. 95, Issue 12 https://doi.org/10.1063/1.461230	journal	December 1991
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
6-31G ^* basis set for atoms K through Zn Rassolov, Vitaly A.; Pople, John A.; Ratner, Mark A. The Journal of Chemical Physics, Vol. 109, Issue 4 https://doi.org/10.1063/1.476673	journal	July 1998
A molecular dynamics method for simulations in the canonical ensemble Nosé, Shūichi Molecular Physics, Vol. 52, Issue 2 https://doi.org/10.1080/00268978400101201	journal	June 1984
Toxicity and Carcinogenicity of Chromium Compounds in Humans Costa, Max; Klein, Catherine B. Critical Reviews in Toxicology, Vol. 36, Issue 2 https://doi.org/10.1080/10408440500534032	journal	January 2006
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Influence of Formazan Derivatives on Corrosion Inhibition of Mild Steel in Hydrochloric Acid Medium Venkatesan, P.; Anand, B.; Matheswaran, P. Journal of Chemistry, Vol. 6, Issue S1 https://doi.org/10.1155/2009/507383	journal	January 2009
Density Functional Theory of Mild Steel Corrosion in Acidic Media Using Dyes as Inhibitor: Adsorption onto Fe(110) from Gas Phase Oguike, R. S.; Kolo, A. M.; Shibdawa, A. M. ISRN Physical Chemistry, Vol. 2013 https://doi.org/10.1155/2013/175910	journal	April 2013
Evaluation of Toxicity and Oxidative Stress of 2-Acetylpyridine-N(4)-orthochlorophenyl Thiosemicarbazone Lira, Andressa Brito; Parrilha, Gabrieli Lessa; Dias, Gabriela Tafaela Oxidative Medicine and Cellular Longevity, Vol. 2022 https://doi.org/10.1155/2022/4101095	journal	March 2022
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform Hanwell, Marcus D.; Curtis, Donald E.; Lonie, David C. Journal of Cheminformatics, Vol. 4, Issue 1 https://doi.org/10.1186/1758-2946-4-17	journal	August 2012
1H-Indole-3-carboxaldehyde: Synthesis and Reactions El-Sawy, Eslam; Abo-Salem, Heba; Mandour, Adel Egyptian Journal of Chemistry, Vol. 0, Issue 0 https://doi.org/10.21608/ejchem.2017.1097.1053	journal	August 2017
Corrosion Study of Mild Steel in Aqueous Sulfuric Acid Solution Using 4-Methyl-4H-1,2,4-Triazole-3-Thiol and 2-Mercaptonicotinic Acid—An Experimental and Theoretical Study Mehmeti, Valbonë V.; Berisha, Avni R. Frontiers in Chemistry, Vol. 5 https://doi.org/10.3389/fchem.2017.00061	journal	August 2017
Comparative X-ray photoelectron spectroscopy analysis of nitrogen atoms implanted in graphite and diamond Auciello, Orlando; Veyan, Jean-François; Arellano-Jimenez, Maria J. Frontiers in Carbon, Vol. 2 https://doi.org/10.3389/frcrb.2023.1279356	journal	November 2023
Corrosion Inhibition of Aluminum and Aluminum Alloys by Soluble Chromates, Chromate Coatings, and Chromate-Free Coatings Kendig, M. W.; Buchheit, R. G. CORROSION, Vol. 59, Issue 5 https://doi.org/10.5006/1.3277570	journal	May 2003
Corrosion Inhibitors—Correlation Between Electronic Structure and Efficiency Lukovts, I.; Kálmán, E.; Zucchi, F. Corrosion, Vol. 57, Issue 1 https://doi.org/10.5006/1.3290328	journal	January 2001

Similar Records

Effect of thiosemicarbazones on corrosion of steel in phosphoric acid produced by wet process

Journal Article · Mon Jan 31 23:00:00 EST 2000 · Corrosion (Houston) · OSTI ID:20015598

Effect of some organic phosphorus compounds on the corrosion of low carbon steel in hydrochloric acid solutions

Journal Article · Mon May 01 00:00:00 EDT 1967 · Corrosion; (United States) · OSTI ID:6415000

Macrocyclic compounds as corrosion inhibitors

Journal Article · Mon Nov 30 23:00:00 EST 1998 · Corrosion · OSTI ID:305354

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
adsorption
electrochemistry
inhibitors
molecules
oxidation

A Platform Approach for Designing Sustainable Indole Thiosemicarbazone Corrosion Inhibitors with Enhanced Adsorption Properties

Citation Formats

References (92)

Similar Records

Related Subjects