An insight to HOMO LUMO aspects in corrosion applications

References

• Cohen AJ, Mori-Sánchez P, Yang W. Challenges for density functional theory. Chem Rev. 2012;112:289–320.
   PubMed Web of Science ®Google Scholar
• Guo LS, Safi Z, Kaya S, et al. Anticorrosive effects of some thiophene derivatives against the corrosion of iron: a computational study. Front Chem. 2018;6:155.
   PubMed Web of Science ®Google Scholar
• Fathabadi HE, Ghorbani M, Mokarami Ghartavol H. Corrosion inhibition of mild steel with tolyltriazole. Mater Res. 2021;24.
   Web of Science ®Google Scholar
• Verma DK. Density functional theory (DFT) as a powerful tool for designing corrosion inhibitors in aqueous phase. In: Ali A, editor. Advanced engineering testing. London: IntechOpen; 2018. p. 87.
   Google Scholar
• Sandler SI, Sum AK, Lin S-T. Some chemical engineering applications of quantum chemical calculations. Adv Chem Eng. 2001;28:313–351.
   Google Scholar
• Tantillo DJ. Walking in the woods with quantum chemistry–applications of quantum chemical calculations in natural products research. Nat Prod Rep. 2013;30:1079–1086.
   PubMed Web of Science ®Google Scholar
• Jiao T, Fan H, Liu S, et al. A review on nitrogen transformation and conversion during coal pyrolysis and combustion based on quantum chemical calculation and experimental study. Chin J Chem Eng. 2021;35:107–123.
   Web of Science ®Google Scholar
• Jiang L, Zheng K. A rapid classification method of tea products utilizing X-ray photoelectron spectroscopy: relationship derived from correlation analysis, modeling, and quantum chemical calculation. Food Res Int. 2022;160:111689.
   PubMed Web of Science ®Google Scholar
• Thanthiriwatte KS, Nalin De Silva KM. Non-linear optical properties of novel fluorenyl derivatives – ab initio quantum chemical calculations. J Mol Struct. 2002;617:169–175.
   Web of Science ®Google Scholar
• Majeed A, Rauf I. Graph theory: a comprehensive survey about graph theory applications in computer science and social networks. Inventions. 2020;5(1):10.
   Google Scholar
• Fayomi OSI, Akande IG, Odigie S. Economic impact of corrosion in oil sectors and prevention: an overview. J Phys Conf Ser. 2019;1378:22–37.
   Google Scholar
• Brédas J-L, Calbert JP, da Silva Filho DA. Organic semiconductors: a theoretical characterization of the basic parameters governing charge transport. Proc Natl Acad Sci USA. 2002;99:5804–5809.
   PubMed Web of Science ®Google Scholar
• Obot B, Gasem ZM, Umoren SA. Molecular level understanding of the mechanism of aloes leaves extract inhibition of low carbon steel corrosion: a DFT approach. Int J Electrochem Sci. 2014;9:510–522.
   Web of Science ®Google Scholar
• Obot B, Obi-Egbedi NO. Inhibitory effect and adsorption characteristics of 2, 3-diaminonaphthalene at aluminum/hydrochloric acid interface: experimental and theoretical study. Surf Rev Let 2008;15:903–910.
   Web of Science ®Google Scholar
• Ebenso E, Isabirye DA, Eddy NO. Adsorption and quantum chemical studies on the inhibition potentials of some thio semi carbazides for the corrosion of mild steel in acidic medium. Int J Mol Sci. 2010;11:2473–2498.
   PubMed Web of Science ®Google Scholar
• Obayes R, Al-Amiery A, Alwan G, et al. Sulphonamides as corrosion inhibitor: experimental and DFT studies. J Mol Struc. 2017;1138:27–34.
   Web of Science ®Google Scholar
• Verma C, Verma DK, Ebenso EE. Sulfur and phosphorus heteroatom-containing compounds as corrosion inhibitors: an overview. Heteroat Chem. 2018;29:21437.
   Web of Science ®Google Scholar
• Ostovari SM, Hoseinieh M, Peikari SR, et al. Corrosion inhibition of mild steel in 1 M HCl solution by henna extract: a comparative study of the inhibition by henna and its constituents (lawsone, gallic acid, α-d-glucose and tannic acid). Corros Sci. 2009;51:1935–1949.
   Web of Science ®Google Scholar
• Keny SJ, Kumbhar AG, Thinaharan C, et al. Gallic acid as a corrosion inhibitor of carbon steel in chemical decontamination formulation. Corros Sci. 2008;50:411–419.
   Web of Science ®Google Scholar
• Ali EH, Himdan TA, Ahmed ZW. Gallic acid as corrosion inhibitor for aluminum 6061 in alkali solutions. Ibn AL-Haitham J Pure Appl Sci. 2019;32:17–27.
   Google Scholar
• Lavanya M, Rao P, Ramachandra Murthy V. Assessing the effect of Boswellia serrata extract on fouling of alloy 6061 aluminum in artificial seawater slurry. J Fail Anal. 2021;5:1704–1713.
   Web of Science ®Google Scholar
• Mahross MH, Taher MA, Mostafa MA. Effect of some natural products on the corrosion behavior of mild steel exposed to 1.0 m hydrochloric acid. Elixir Corrosion & Dye. 2015;86:34962–34971.
   Google Scholar
• Mobin M, Basik M, Aslam J. Boswellia serrata gum as highly efficient and sustainable corrosion inhibitor for low carbon steel in 1 M HCl solution: experimental and DFT studies. J Mol Liq. 2018;263:174–186.
   Web of Science ®Google Scholar
• Basik M, Mobin M, Aslam J. Boswellia serrata gum: an eco-friendly corrosion inhibitor for mild steel in 1 M HCl medium. CORCON. 2017.
   Google Scholar
• Mulky L, Ramachandra Murthy V, Rao P. An insight into inhibitory performance of Commiphora mukul on corrosion of aluminum alloy under tribological conditions. J Iran Chem Soc. 2021;18:1–11.
   Web of Science ®Google Scholar
• Soltani N, Tavakkoli N, Shahriari S. Inhibitory action of Commiphora mukul resin exudate on mild steel corrosion in hydrochloric acid solution, 2013.
   Google Scholar
• de Souza CAC, Meira M, de Assis LO, et al. Effect of natural substances as antioxidants and as corrosion inhibitors of carbon steel on soybean biodiesel. Mat Res. 2021;24.
   Web of Science ®Google Scholar
• Chaouiki CM, Rbaa M, Lgaz H. New 8-hydroxyquinoline-bearing quinoxaline derivatives as effective corrosion inhibitors for mild steel in HCl: electrochemical and computational investigations. Coatings. 2020;10:811.
   Web of Science ®Google Scholar
• Sulaiman KO, Onawole AT. Quantum chemical evaluation of the corrosion inhibition of novel aromatic hydrazide derivatives on mild steel in hydrochloric acid. Comput Theor Chem. 2016;1093:73–80.
   Web of Science ®Google Scholar
• Pearson RG. Absolute electronegativity and hardness correlated with molecular orbital theory. Proc Natl Acad Sci USA. 1986;83:8440–8441.
   PubMed Web of Science ®Google Scholar
• Udhayakala P, Samuel AM, Rajendiran TV, et al. DFT study on the adsorption mechanism of some phenyltetrazole substituted compounds as effective corrosion inhibitors for mild steel. Der Pharma Chemica. 2013;5:111–124.
   Google Scholar
• Chakraborty T, Gazi K, Ghosh DC. Computation of the atomic radii through the conjoint action of the effective nuclear charge and the ionization energy. Mol Phys. 2010;108:2081–2092.
   Web of Science ®Google Scholar
• Ruiz-Morales Y. HOMO−LUMO gap as an index of molecular size and structure for polycyclic aromatic hydrocarbons (PAHs) and asphaltenes: A theoretical study. J Phys Chem A. 2002;106:11283–11308.
   Web of Science ®Google Scholar
• Gad EA, Jabir Al-Fahemi H. Adsorptivity and corrosion inhibtion performance of 2-(alkyloxy)-N, N, N-tris (2-hydroxyethyl)-2-oxo-ethanaminium chloride using DFT approach. Int J Sci Eng Res. 2015;6:570–576.
   Google Scholar
• Oguike RS, Kolo AM, Shibdawa AM, et al. Density functional theory of mild steel corrosion in acidic media using dyes as inhibitor: adsorption onto Fe (110) from gas phase. Int Sch Res Notices. 2013.
   Google Scholar
• Oyeneyin O, Akerele D, Ojo N, et al. Corrosion inhibitive potentials of some 2H-1-benzopyran-2-one derivatives-DFT calculations. Biointerface Res Appl Chem. 2021;11:13968–13981.
   Web of Science ®Google Scholar
• Abdallah M, Gad EA, Al-Fahemi JH, et al. Experimental and theoretical investigation by DFT on the some azole antifungal drugs as green corrosion inhibitors for aluminum in 1.0 M HCl. Prot Met Phys Chem Surf. 2018;54:503–512.
   Web of Science ®Google Scholar
• Singh A, Lin Y, Mumtaz Quraishi A, et al. Porphyrins as corrosion inhibitors for N80 steel in 3.5% NaCl solution: electrochemical, quantum chemical, QSAR and Monte Carlo simulations studies. Molecules. 2015;20:15122–15146.
   PubMed Web of Science ®Google Scholar
• Stoyanov SR, Gusarov S, Kuznicki SM, et al. Theoretical modeling of zeolite nanoparticle surface acidity for heavy oil upgrading. J Phys Chem C. 2008;112:6794–6810.
   Web of Science ®Google Scholar
• Domingo LR, Ríos-Gutiérrez M, Pérez P. Applications of the conceptual density functional theory indices to organic chemistry reactivity. Molecules. 2016;21:748.
   PubMed Web of Science ®Google Scholar
• Shiroudi A, Safaei Z, Kazeminejad Z, et al. DFT study on tautomerism and natural bond orbital analysis of 4-substituted 1, 2, 4-triazole and its derivatives: solvation and substituent effects. J Mol Model. 2020;26:1–11.
   Web of Science ®Google Scholar
• Gece G. The use of quantum chemical methods in corrosion inhibitor studies. Corros Sci. 2008;50:2981–2992.
   Web of Science ®Google Scholar
• Krishtal SP, Van Alsenoy C. Local softness, softness dipole, and polarizabilities of functional groups: application to the side chains of the 20 amino acids. J Chem Phys. 2009;131:044312.
   PubMed Web of Science ®Google Scholar
• Udhayakala P, Samuel AM, Rajendiran TV, et al. Theoretical assessment of corrosion inhibition performance of some pyridazine derivatives on mild steel. J Chem Pharmac Res. 2013;5:142–153.
   Google Scholar
• Mubarik A, Rasool N, Hashmi MA, et al. Computational study of structural, molecular orbitals, optical and thermodynamic parameters of thiophene sulfonamide derivatives. Crystals (Basel). 2021;11:211.
   Web of Science ®Google Scholar
• Rodríguez JA, Cruz-Borbolla J, Arizpe-Carreón PA, et al. Mathematical models generated for the prediction of corrosion inhibition using different theoretical chemistry simulations. Materials (Basel). 2020;13:5656.
   PubMed Web of Science ®Google Scholar
• Foresman J, Frish E. Exploring chemistry. Pittsburgh: Gaussian Inc.; 1996.
   Google Scholar
• Kabanda MM, Murulana CL, Ozcan M, et al. Quantum chemical studies on the corrosion inhibition of mild steel by some triazoles and benzimidazole derivatives in acidic medium. Int J Electrochem Sci. 2012;7:5056.
   Google Scholar
• Parr RG, Chattaraj PK. Principle of maximum hardness. J American Chem Soc. 1991;113:1854–1855.
   Web of Science ®Google Scholar
• Parr RG, Zhou Z. Absolute hardness: unifying concept for identifying shells and subshells in nuclei, atoms, molecules, and metallic clusters. Acc Chem Res. 1993;26(5):256–258.
   Web of Science ®Google Scholar
• Yang W, Robert Parr G. Hardness, softness, and the Fukui function in the electronic theory of metals and catalysis. Proc Natl Acad Sci USA. 1985;82:6723–6726.
   PubMed Web of Science ®Google Scholar
• Torrent-Sucarrat M, Luis JM, Duran M, et al. An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases. J Mol Struct. 2005;727:139–148.
   Web of Science ®Google Scholar
• Pearson RG. Absolute electronegativity and hardness: applications to organic chemistry. J Org Chem. 1989;54:1423–1430.
   Web of Science ®Google Scholar
• Fuentealba P, Florez E, Tiznado W. Topological analysis of the Fukui function, J Chem Theor Comput. 2010;6:1470–1478.
   PubMed Web of Science ®Google Scholar
• Chamorro E, Chattaraj PK, Fuentealba P. Variation of the electrophilicity index along the reaction path. J Phys Chem A. 2003;107:7068–7072.
   PubMed Web of Science ®Google Scholar
• Jordaan MA, Ebenezer O, Mthiyane K, et al. Amide imidic prototropic tautomerization of efavirenz, NBO analysis, hyperpolarizability, polarizability and HOMO–LUMO calculations using density functional theory. Comput Theor Chem. 2021;1201:113273.
   Web of Science ®Google Scholar
• Sastri VS, Perumareddi JR. Molecular orbital theoretical studies of some organic corrosion inhibitors. Corrosion. 1997;53:617–622.
   Web of Science ®Google Scholar
• Balaban AT. Applications of graph theory in chemistry. J Chem Inf Comp Sci. 1985;25:334–343.
   Google Scholar
• Cvekotivc DM, Doob M, Sachs H. Spectra graphs, theory and applications. New York: Academic Press; 1979.
   Google Scholar
• Li X, Li Y, Shi Y, et al. Note on the HOMO–LUMO index of graphs. MATCH Commun Math Comput Chem. 2013;70:85–96.
   Web of Science ®Google Scholar
• Gutman I, Knop JV, Trinajstic N. A graph–theoretical analysis of the HOMO–LUMO separation in conjugated hydrocarbons. Z Naturforsch. 1974;29:80–82.
   Google Scholar
• Mohar B. Median eigenvalues and the HOMO–LUMO index of graphs. J Comb Theor Ser B. 2015;112:78–92.
   Web of Science ®Google Scholar
• Gutman I, Radenkovic S, Dordevic S, et al. Total π-electron and HOMO energy. Chem Phys Lett. 2016;649:148–150.
   Web of Science ®Google Scholar
• Redzepovic I, Furtula B, Gutman I. Relating total (-electron energy of benzenoid hydrocarbons with HOMO and LOMO energies. MATCH Commun Math Comput Chem. 2020;84:229–237.
   Web of Science ®Google Scholar
• Clemente GP, Cornaro A. Bounding the HL-index of a graph: a majorization approach. J Inequal Appl. 2016;1:1–14.
   PubMed Web of Science ®Google Scholar
• Hussein RK, Abou-Krisha M, Yousef TA. Theoretical and experimental studies of different amine compounds as corrosion inhibitors for aluminum in hydrochloric acid. Biointerface Res Appl Chem. 2021;11:9772–9785.
   Web of Science ®Google Scholar
• Shephard MJ, Paddon-Row MN. The distance dependence of the electronic coupling for hole transfer in cation radical systems. A comparison with results obtained by the use of Koopmans’ theorem. Chem Phys Lett. 1999;301:281–286.
   Web of Science ®Google Scholar
• Morosanu C, Popescu L, Sacarescu L, et al. Quantum-chemical simulation and experimental study of some magnetic nanoparticles stabilized in fluid suspensions by using organic coating. Mol Crys Liq Crys. 2020;698:38–45.
   Web of Science ®Google Scholar
• Luo J, Xue ZQ, Liu WM, et al. Koopmans’ theorem for large molecular systems within density functional theory. J Phys Chem A. 2006;110:12005–12009.
   PubMed Web of Science ®Google Scholar
• Li T-L, Lu W-C. Application of Koopmans’ theorem for density functional theory to full valence-band photoemission spectroscopy modeling. Spectrochim Acta: MolBiomol Spectr 2015;149:434–440.
   PubMed Web of Science ®Google Scholar
• Hohenberg P, Kohn W. Inhomogeneous electron gas. Phys Rev. 1964;136:864–871.
   Web of Science ®Google Scholar
• Gritsenko OV. Koopmans’ theorem and its density-functional-theory analog assessed in evaluation of the red shift of vertical ionization potential upon complexation. Chem Phys Lett. 2018;691:178–180.
   Web of Science ®Google Scholar
• Hekim S, Azeez YH, Akpinar S. The theoretical investigation of the HOMO, LUMO energies and chemical reactivity of C9H12 and C7F3NH5Cl molecules. J Phys Chem Func Mat. 2019;2:29–31.
   Google Scholar
• Arukalam IO, Madufor IC, Ogbobe O, et al. Understanding the influence of molecular weight on the corrosion inhibition performance of Two cellulosic polymers. Environment. 2016;10:1–12.
   Google Scholar
• El Adnani Z, Mcharfi M, Sfaira M, et al. DFT theoretical study of 7-R-3methylquinoxalin-2 (1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid. Corros Sci. 2013;68:223–230.
   Web of Science ®Google Scholar
• Khalas VA, Parmar VB, Vora AM. A density functional theory based study of transition metal dichalcogenide – MoS2. Materials Today Proceedings. 2022.
   Google Scholar
• Rezaei SE, Zebarjadi M, Esfarjani K. Calculation of thermomagnetic properties using first-principles density functional theory. Comput Mater Sci. 2022;210:111412.
   Web of Science ®Google Scholar
• Huang Y, Rong C, Zhang R, Liu S. Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory. J Mol Model. 2017;23:1–12.
   PubMed Web of Science ®Google Scholar
• Kiely E, Zwane R, Fox R, Reilly AM, Guerin S. Density functional theory predictions of the mechanical properties of crystalline materials. CrystEngComm., 2021;34:5697–5710.
   Web of Science ®Google Scholar
• Maurer RJ, Freysoldt C, Reilly AM et al. Advances in density-functional calculations for materials modeling. Annu Rev Mater Res. 2019;49:1–30.
   Web of Science ®Google Scholar
• Pham VT, Fang TH. Thermal and mechanical characterization of nanoporous two-dimensional MoS2 membranes. Sci Rep. 2022;12:1–17.
   PubMed Web of Science ®Google Scholar
• Balestra L, Reggiani S, Gnani E, et al. Group velocity of electrons in 4H-SiC from density functional theory simulations. Solid State Electron. 2022;194:108338.
   Web of Science ®Google Scholar
• Kang D, Lee HY, Hwang J-H, et al. Deformation-contributed negative triboelectric property of polytetrafluoroethylene: a density functional theory calculation. Nano Energy. 2022;100:107531.
   Web of Science ®Google Scholar
• Ojo FK, Adejoro IA, Lori JA. Indole derivatives as organic corrosion inhibitors of low carbon steel in HCl medium-experimental and theoretical approach. Chem Africa (Lond). 2022:943–956.
   Google Scholar
• Kumar A, Sambandam S, Ramalingam A, et al. Synthesis, molecular docking of 3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one: Hirshfeld surface, spectroscopic and DFT based analyses. J Mol Struct. 2022: 1262:132993.
   Web of Science ®Google Scholar
• Oyeneyin OE, Ojo ND, Ipinloju N. Investigation of corrosion inhibition potentials of some aminopyridine Schiff bases using density functional theory and Monte Carlo simulation. Chem Africa. 2022;5:319–332.
   Google Scholar
• Ani FE, Ibeji CU, Obasi NL, et al. Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde. Sci Rep 2021;11:1–11.
   PubMed Web of Science ®Google Scholar
• Odewole OA, Ibeji CU, Oluwasola HO, et al. Synthesis and anti-corrosive potential of Schiff bases derived 4-nitrocinnamaldehyde for mild steel in HCl medium: experimental and DFT studies. J Mol Struct. 2021;1223:129214.
   Google Scholar
• Ogunyemi BT, Oyeneyin OE, Esan OT, et al. Computational modelling and characterisation of phosphole adopted in triphenyl amine photosensitisers for solar cell applications. Results Chem. 2020;2:100069.
   PubMedGoogle Scholar
• Ojo ND, Krause RW, Obi-Egbedi NO. Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl)imino)methyl)phenol. Comput Theor Chem. 2020;1192:113050.
   Google Scholar
• Ramalingam A, Sambandam S, Medimagh M, et al. Study of a new piperidone as an anti-Alzheimer agent: molecular docking, electronic and intermolecular interaction investigations by DFT method. J King Saud Univ Sci. 2021;33:101632.
   Web of Science ®Google Scholar
• Omoboyowa DA, Iqbal MN, Balogun TA, et al. Inhibitory potential of phytochemicals from Chromolaena odorata L. against apoptosis signal-regulatory kinase 1: A computational model against colorectal cancer. Comput Toxic. 2022;23:100235.
   Google Scholar
• Damilola O, Singh G, Fatoki JO, et al. Computational investigation of phytochemicals from Abrus precatorius seeds as modulators of peroxisome proliferator-activated receptor gamma (PPARγ). J Biomol Struct Dyn. 2022:1–15.
   Web of Science ®Google Scholar
• Khnifira M, Mahsoune A, Belghiti ME, et al. Combined DFT and MD simulation approach for the study of SO2 and CO2 adsorption on graphite (111) surface in aqueous medium. Curr Res Green Sus Chem 2021;4:100085.
   Google Scholar
• Rahimi A, Abdouss M, Farhadian A, et al. Development of a novel thermally stable inhibitor based on furfuryl alcohol for mild steel corrosion in a 15% HCl medium for acidizing application. Ind Eng Chem Proc Des and Develop. 2021;60:11030–11044.
   Web of Science ®Google Scholar
• Arulraj R, Sivakumar S, Suresh S, et al. Synthesis, vibrational spectra, DFT calculations, Hirshfeld surface analysis and molecular docking study of 3-chloro-3-methyl-2,6-diphenylpiperidin-4-one. Spectrochim: Mol Biomol Spectr. 2020;4:100085.
   PubMed Web of Science ®Google Scholar
• Bouoidina A, Ech-Chihbi E, El-hajjaji F, et al. Anisole derivatives as sustainable-green inhibitors for mild steel corrosion in 1 M HCl: DFT and molecular dynamic simulations approach. J Mol Liq. 2021;324:115088.
   Web of Science ®Google Scholar
• Kalman LE, Zucchi F. Corrosion inhibitors – correlation between electronic structure and efficiency. Corrosion. 2001;57:3–8.
   Web of Science ®Google Scholar
• Solomon MM, Umoren SA, Obot IB, et al. Exploration of dextran for application as corrosion inhibitor for steel in strong acid environment: effect of molecular weight, modification, and temperature on efficiency. ACS Appl Mater Interf. 2018;10:28112–28129.
   PubMed Web of Science ®Google Scholar
• Umoren S, Gasem Z. Influence of molecular weight on mild steel corrosion inhibition effect by polyvinyl alcohol in hydrochloric acid solution. J Dispers Sci Tech. 2014;35:1181–1190.
   Web of Science ®Google Scholar