Synthesis, Characterization of Novel Azo Compounds as Corrosion Inhibitors for Carbon Steel in HCl, and Their Theoretical Study
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Keywords:
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Azo Compounds, Corrosion Inhibition, Potentiodynamic, Polarization, DFT
Abstract
Two azo compounds were produced, and their chemical properties were validated using spectroscopic methods (mass and 1H NMR). A potential dynamic polarization approach was employed to evaluate the synthesized derivatives as corrosionreducing materials for carbon steel in a 1 M HCl solution. The derived products, (E)-4-((3-(tert-butyl)-2-hydroxy-5-methoxyphenyl)diazenyl)-N-(5-methylisoxazol-3-yl)benzenesulfonamide (I) and (E)-4-((2-hydroxynaphthalen-1-yl)diazenyl)-N-(5-methylisoxazol-3-yl)benzenesulfonamide (II) achieved 89.9% and 83.02% inhibition rates at 5 × 10−3 M concentrations, Langmuir was aligned with the isotherm adsorptions of these materials. Density functional theory was employed to assess the quantum chemical characteristics of azo-based inhibitors. A conceptual assessment was performed using DFT/B3LYP 6-311+G (d,p) to evaluate the structure of the molecule, its physical and chemical properties, and the electronic factors that impact its inhibitory significance. The DFT outcomes were aligned with the practical records.
References
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Al-Hujaj, H. H., F. A. Almashal, A. T. Kadum, M. K. Mohammed, K. A. Hussein, and A. M. Jassem (2023). Click Chemistry-Based Synthesis of Novel 1,2,3-Triazole Derivatives and Cytotoxic Activity on Breast and Prostate Cancer Cell Lines. Tropical Journal of Natural Product Research, 7(7); 3306–3313
Alfakeer, M., M. Abdallah, and A. Fawzy (2020). Corrosion Inhibition Effect of Expired Ampicillin and Flucloxacillin Drugs for Mild Steel in Aqueous Acidic Medium. International Journal Electrochemical Science, 15; 3283–3297
Ali, Y., N. Muhamad Bunnori, D. Susanti, A. Muhammad Alhassan, and S. Abd Hamid (2018). Synthesis, In-vitro and in Silico Studies of Azo-based Calix [4] Arenes As Antibacterial Agent and Neuraminidase Inhibitor: A New Look into an Old Scaffold. Frontiers in Chemistry, 6; 210
Allal, H., Y. Belhocine, and E. Zouaoui (2018). Computational Study of Some Thiophene Derivatives as Aluminium Corrosion Inhibitors. Journal of Molecular Liquids, 265; 668–678
Ashoor, M. J., S. M. H. Ismael, H. M. Jarallah, H. A. Sultan, Q. M. A. Hassan, K. A. Hussein, and C. A. Emshary (2025). Nonlinear Optical Properties of Azo Compound Synthesized Via Diazonation Reaction Using Continuous Wave Laser Beams. Applied Physics B, 131(4); 71
Becke, A. D. (1993). Density-Functional Thermochemistry. III. The Role of Exact Exchange. The Journal of Chemical Physics, 98(7); 5648–5652
Dennington, R., T. A. Keith, and J. M. Millam (2016). Environmentally Friendly Room Temperature Synthesis of 1-Tetralone over Layered Double Hydroxide-Hosted Sulphonato-Salen-Nickel(II) Complex. Semichem Inc Shawnee Mission KS, 13(1); 9–22
Dhaef, H. K., E. Q. Jasim, Z. A. Muhajjar, and A. A. Shanta (2019). Corrosion Inhibition of Mild-Steel in 0.5 M HCl Using Some Prepared 1,2,3-Triazoles Derivatives. Mediterranean Journal of Chemistry, 2019(4); 290–304
Dhaif, H. K., E. Q. Jasim, H. A. A. Rafid, and K. M. Mohammed (2022). Synthesis, Corrosion Inhibition Study and DFT Calculation of Two New Azo Compounds. Egyptian Journal of Chemistry, 65(12); 481–492
Di Martino, M., L. Sessa, M. Di Matteo, B. Panunzi, S. Piotto, and S. Concilio (2022). Azobenzene as Antimicrobial Molecules. Molecules, 27(17); 5643
Erdogan, S., Z. S. Safi, S. Kaya, D.O. Işın, L. Guo, and C. Kaya (2017). A Computational Study on Corrosion Inhibition Performances of Novel Quinoline Derivatives Against the Corrosion of Iron. Journal of Molecular Structure, 1134; 751–761
Fawzy, A. and A. Toghan (2021). Inhibition Evaluation of Chromotrope Dyes for the Corrosion of Mild Steel in an Acidic Environment: Thermodynamic and Kinetic Aspects. ACS Omega, 6(5); 4051–4061
Feng, L., C. Yin, H. Zhang, Y. Li, X. Song, Q. Chen, and H. Liu (2018). Cationic Gemini Surfactants With a Bipyridyl Spacer as Corrosion Inhibitors for Carbon Steel. ACS Omega, 3(12); 18990–18999
Fouda, A., M. El-Morsi, M. Gaber, and M. Fakeeh (2017). Azo Compounds As Green Corrosion Inhibitor for Carbon Steel in Hydrochloric Acid Solution: Corrosion Inhibition and Thermodynamic Parameters. International Journal of Electrochemical Science, 12(9); 8745–8760
Frisch, M. J., G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, et al. (2009). Gaussian 09. Wallingford CT
Gouda, M., M. M. Khalaf, K. Shalabi, M. A. Al-Omair, and H. M. A. El-Lateef (2022). Synthesis and Characterization of Zn–Organic Frameworks Containing Chitosan as a Low-Cost Inhibitor for Sulfuric-Acid-Induced Steel Corrosion: Practical and Computational Exploration. Polymers, 14(2); 228
Guerra, E., M. Llompart, and C. Garcia-Jares (2018). Analysis of Dyes in Cosmetics: Challenges and Recent Developments. Cosmetics, 5(3); 47
Guo, L., Z. S. Safi, S. Kaya, W. Shi, B. Tüzün, N. Altunay, and C. Kaya (2018). Anticorrosive Effects of Some Thiophene Derivatives Against Iron Corrosion: A Computational Study. Frontiers in Chemistry, 6; 155
Gómez, B., N. V. Likhanova, M. A. Domínguez-Aguilar, R. Martínez-Palou, A. Vela, and J. L. Gázquez (2006). Quantum Chemical Study of the Inhibitory Properties of 2-Pyridyl-Azoles. Journal of Physical Chemistry B, 110(18); 8928–8934
Ismael, S. M. H., N. S. Hashim, F. A. Al-Saymari, H. A. Sultan, Q. M. A. Hassan, K. A. Hussein, C. A. Emshary, and H. M. Jarallah (2024). Synthesis of an Azo Compound: Investigation of its Optical Nonlinear Properties and DFT Study. Journal of Fluorescence, 35; 7241–7260
Jarallah, H. M. and S. H. Ali (2025). Synthesis, Characterization, Thermal Analysis, DFT, and Computational/Anti-Corrosion Studies for New Azo Metal Complexes. Indonesian Journal of Chemistry, 25(2); 534–547
Kannan, P., J. Karthikeyan, P. Murugan, T. S. Rao, and N. Rajendran (2016). Corrosion Inhibition Effect of a Novel Methylbenzimidazolium Ionic Liquid on Carbon Steel in HCl Medium. Journal of Molecular Liquids, 221; 368–380
Kaya, S., C. Kaya, L. Guo, F. Kandemirli, B. Tüzün, I. Uğurlu, L. H. Madkour, and M. Saraçoğlu (2016). Quantum Chemical and Molecular Dynamics Simulation Studies on the Inhibition Performances of Some Thiazole and Thiadiazole Derivatives Against the Corrosion of Iron. Journal of Molecular Liquids, 219; 497–504
Khaled, M. A., M. A. Ismail, A. A. El-Hossiany, and A. E.-A. S. Fouda (2021). Novel Pyrimidine-Bichalcophene Derivatives As Corrosion Inhibitors for Copper in 1 M Nitric Acid Solution. RSC Advances, 11(41); 25314–25333
Lee, C., W. Yang, and R. G. Parr (1988). Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Physical Review B, 37(2); 785
Madkour, L. H. and S. K. Elroby (2015). Inhibitive Properties, Thermodynamic, Kinetics and Quantum Chemical Calculations of Polydentate Schiff Base Compounds as Corrosion Inhibitors for Iron in Acidic and Alkaline Media. International Journal of Industrial Chemistry, 6(3); 165–184
Merdan, M., D. J. A. D. F. Al-Den, Y. Al-Khafaji, and A. S. Abbas (2019). Theoretical Study for Chromen Azodye Derivative Compounds as Anti-Corrosive. Journal of Physics: Conference Series, 1234(1); 012054
Miar, M., A. Shiroudi, K. Pourshamsian, A. R. Oliaey, and F. Hatamjafari (2021). Theoretical Investigations on the HOMO–LUMO Gap and Global Reactivity Descriptor Studies, Natural Bond Orbital, and Nucleus-Independent Chemical Shifts Analyses of 3-phenylbenzo[d]thiazole-2(3H)-imine and its Para-Substituted Derivatives: Solvent and Substituent Effects. Journal of Chemical Research, 45(1-2); 147–158
Negm, N. A., Y. M. Elkholy, M. K. Zahran, and S. M. Tawfik (2010). Corrosion Inhibition Efficiency and Surface Activity of Benzothiazol-3-Ium Cationic Schiff Base Derivatives in Hydrochloric Acid. Corrosion Science, 52(10); 3523–3536
Obot, I. B. and N. O. Obi-Egbedi (2010). Theoretical Study of Benzimidazole and its Derivatives and Their Potential Activity as Corrosion Inhibitors. Corrosion Science, 52(2); 657–660
Ozdemir, N., M. Kaloğlu, N. Kaloğlu, N. Gürbüz, and I. Ozdemir (2022). Synthesis, Characterization, Crystal Structure, Hirshfeld Surface Analysis, and Theoretical Study on a N-Heterocyclic Carbene Salt and Two NHC–Palladium Complexes. Inorganic and Nano-Metal Chemistry, 52(4); 493–504
O’boyle, N. M., A. L. Tenderholt, and K. M. Langner (2008). Cclib: a Library for Package-Independent Computational Chemistry Algorithms. Journal of Computational Chemistry, 29(5); 839–845
Pavia, L. G. K. G. V. J., D.L. (2001). Introduction to Spectroscopy, 3rd ed., Thomson Learning Inc
Rao, Y., P. K. P, D. Sunil, P. Shetty, and S. A. Rao (2019). Attenuation of Acid Corrosion of Mild Steel Using a Novel Organic Dye: Electrochemical and Surface Measurements. Protection of Metals and Physical Chemistry of Surfaces, 55(4); 443–454
Rouhani, M. (2019). A Detailed Computational Investigation on the Structural and Spectroscopic Properties of propolisbenzofuran B. Heliyon, 5(10); e02518
Sayin, K. and H. Jafari (2016). Effect of Pyridyl on Adsorption Behavior and Corrosion Inhibition of Aminotriazole. Journal of the Taiwan Institute of Chemical Engineers, 68; 431–439
Seth, S. K., N. C. Saha, S. Ghosh, and T. Kar (2011). Structural Elucidation and Electronic Properties of Two Pyrazole Derivatives: A Combined X-Ray, Hirshfeld Surface Analyses and Quantum Mechanical Study. Chemical Physics Letters, 506(4-6); 309–314
Slodek, A., D. Zych, S. Kotowicz, G. Szafraniec-Gorol, S. Zimosz, E. Schab-Balcerzak, M. Siwy, J. Grzelak, and S. Maćkowski (2021). "Small in Size but Mighty in Force"–The First Principle Study of the Impact of A/D Units in A/D-Phenyl-π-Phenothiazine-π-Dicyanovinyl Systems on Photophysical and Optoelectronic Properties. Dyes and Pigments, 189; 109248
Tawfik, S. M., A. Sayed, and I. Aiad (2012). Corrosion Inhibition by Some Cationic Surfactants in Oil Fields. Journal of Surfactants and Detergents, 15(5); 577–585
Temma, A. S., O. N. Ali, R. H. Al-Asadi, and M. K. Mohammed (2025). Evaluation of Schiff Bases Against Two Cancer Cell Lines: A Combined Experimental and Theoretical Approach. Tropical Journal of Natural Product Research, 9(3); 967–972
Xavier, S., S. Periandy, and S. Ramalingam (2015). NBO, Conformational, NLO, HOMO–LUMO, NMR and Electronic Spectral Study on 1-phenyl-1-propanol by Quantum Computational Methods. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 137; 306–320
Abdulridha, A. A., M. A. A. H. Allah, S. Q. Makki, Y. Sert, H. E. Salman, and A. A. Balakit (2020). Corrosion Inhibition of Carbon Steel in 1 M H2SO4 Using New Azo Schiff Compound: Electrochemical, Gravimetric, Adsorption, Surface and DFT Studies. Journal of Molecular Liquids, 315; 113690
Abood, H. S., E. Q. Jasim, and M. A. Muhammad-Ali (2024). Synthesis, Corrosion Inhibition Efficiency in Acidic Media, and Quantum Chemical Studies of Some Hydrazine Derivatives. Science and Technology Indonesia, 9(1); 137–147
Aihara, J. (1999). Reduced HOMO–LUMO Gap as an Index of Kinetic Stability for Polycyclic Aromatic Hydrocarbons. The Journal of Physical Chemistry A, 103(37); 7487–7495
Al-Hujaj, H. H., F. A. Almashal, A. T. Kadum, M. K. Mohammed, K. A. Hussein, and A. M. Jassem (2023). Click Chemistry-Based Synthesis of Novel 1,2,3-Triazole Derivatives and Cytotoxic Activity on Breast and Prostate Cancer Cell Lines. Tropical Journal of Natural Product Research, 7(7); 3306–3313
Alfakeer, M., M. Abdallah, and A. Fawzy (2020). Corrosion Inhibition Effect of Expired Ampicillin and Flucloxacillin Drugs for Mild Steel in Aqueous Acidic Medium. International Journal Electrochemical Science, 15; 3283–3297
Ali, Y., N. Muhamad Bunnori, D. Susanti, A. Muhammad Alhassan, and S. Abd Hamid (2018). Synthesis, In-vitro and in Silico Studies of Azo-based Calix [4] Arenes As Antibacterial Agent and Neuraminidase Inhibitor: A New Look into an Old Scaffold. Frontiers in Chemistry, 6; 210
Allal, H., Y. Belhocine, and E. Zouaoui (2018). Computational Study of Some Thiophene Derivatives as Aluminium Corrosion Inhibitors. Journal of Molecular Liquids, 265; 668–678
Ashoor, M. J., S. M. H. Ismael, H. M. Jarallah, H. A. Sultan, Q. M. A. Hassan, K. A. Hussein, and C. A. Emshary (2025). Nonlinear Optical Properties of Azo Compound Synthesized Via Diazonation Reaction Using Continuous Wave Laser Beams. Applied Physics B, 131(4); 71
Becke, A. D. (1993). Density-Functional Thermochemistry. III. The Role of Exact Exchange. The Journal of Chemical Physics, 98(7); 5648–5652
Dennington, R., T. A. Keith, and J. M. Millam (2016). Environmentally Friendly Room Temperature Synthesis of 1-Tetralone over Layered Double Hydroxide-Hosted Sulphonato-Salen-Nickel(II) Complex. Semichem Inc Shawnee Mission KS, 13(1); 9–22
Dhaef, H. K., E. Q. Jasim, Z. A. Muhajjar, and A. A. Shanta (2019). Corrosion Inhibition of Mild-Steel in 0.5 M HCl Using Some Prepared 1,2,3-Triazoles Derivatives. Mediterranean Journal of Chemistry, 2019(4); 290–304
Dhaif, H. K., E. Q. Jasim, H. A. A. Rafid, and K. M. Mohammed (2022). Synthesis, Corrosion Inhibition Study and DFT Calculation of Two New Azo Compounds. Egyptian Journal of Chemistry, 65(12); 481–492
Di Martino, M., L. Sessa, M. Di Matteo, B. Panunzi, S. Piotto, and S. Concilio (2022). Azobenzene as Antimicrobial Molecules. Molecules, 27(17); 5643
Erdogan, S., Z. S. Safi, S. Kaya, D.O. Işın, L. Guo, and C. Kaya (2017). A Computational Study on Corrosion Inhibition Performances of Novel Quinoline Derivatives Against the Corrosion of Iron. Journal of Molecular Structure, 1134; 751–761
Fawzy, A. and A. Toghan (2021). Inhibition Evaluation of Chromotrope Dyes for the Corrosion of Mild Steel in an Acidic Environment: Thermodynamic and Kinetic Aspects. ACS Omega, 6(5); 4051–4061
Feng, L., C. Yin, H. Zhang, Y. Li, X. Song, Q. Chen, and H. Liu (2018). Cationic Gemini Surfactants With a Bipyridyl Spacer as Corrosion Inhibitors for Carbon Steel. ACS Omega, 3(12); 18990–18999
Fouda, A., M. El-Morsi, M. Gaber, and M. Fakeeh (2017). Azo Compounds As Green Corrosion Inhibitor for Carbon Steel in Hydrochloric Acid Solution: Corrosion Inhibition and Thermodynamic Parameters. International Journal of Electrochemical Science, 12(9); 8745–8760
Frisch, M. J., G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, et al. (2009). Gaussian 09. Wallingford CT
Gouda, M., M. M. Khalaf, K. Shalabi, M. A. Al-Omair, and H. M. A. El-Lateef (2022). Synthesis and Characterization of Zn–Organic Frameworks Containing Chitosan as a Low-Cost Inhibitor for Sulfuric-Acid-Induced Steel Corrosion: Practical and Computational Exploration. Polymers, 14(2); 228
Guerra, E., M. Llompart, and C. Garcia-Jares (2018). Analysis of Dyes in Cosmetics: Challenges and Recent Developments. Cosmetics, 5(3); 47
Guo, L., Z. S. Safi, S. Kaya, W. Shi, B. Tüzün, N. Altunay, and C. Kaya (2018). Anticorrosive Effects of Some Thiophene Derivatives Against Iron Corrosion: A Computational Study. Frontiers in Chemistry, 6; 155
Gómez, B., N. V. Likhanova, M. A. Domínguez-Aguilar, R. Martínez-Palou, A. Vela, and J. L. Gázquez (2006). Quantum Chemical Study of the Inhibitory Properties of 2-Pyridyl-Azoles. Journal of Physical Chemistry B, 110(18); 8928–8934
Ismael, S. M. H., N. S. Hashim, F. A. Al-Saymari, H. A. Sultan, Q. M. A. Hassan, K. A. Hussein, C. A. Emshary, and H. M. Jarallah (2024). Synthesis of an Azo Compound: Investigation of its Optical Nonlinear Properties and DFT Study. Journal of Fluorescence, 35; 7241–7260
Jarallah, H. M. and S. H. Ali (2025). Synthesis, Characterization, Thermal Analysis, DFT, and Computational/Anti-Corrosion Studies for New Azo Metal Complexes. Indonesian Journal of Chemistry, 25(2); 534–547
Kannan, P., J. Karthikeyan, P. Murugan, T. S. Rao, and N. Rajendran (2016). Corrosion Inhibition Effect of a Novel Methylbenzimidazolium Ionic Liquid on Carbon Steel in HCl Medium. Journal of Molecular Liquids, 221; 368–380
Kaya, S., C. Kaya, L. Guo, F. Kandemirli, B. Tüzün, I. Uğurlu, L. H. Madkour, and M. Saraçoğlu (2016). Quantum Chemical and Molecular Dynamics Simulation Studies on the Inhibition Performances of Some Thiazole and Thiadiazole Derivatives Against the Corrosion of Iron. Journal of Molecular Liquids, 219; 497–504
Khaled, M. A., M. A. Ismail, A. A. El-Hossiany, and A. E.-A. S. Fouda (2021). Novel Pyrimidine-Bichalcophene Derivatives As Corrosion Inhibitors for Copper in 1 M Nitric Acid Solution. RSC Advances, 11(41); 25314–25333
Lee, C., W. Yang, and R. G. Parr (1988). Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Physical Review B, 37(2); 785
Madkour, L. H. and S. K. Elroby (2015). Inhibitive Properties, Thermodynamic, Kinetics and Quantum Chemical Calculations of Polydentate Schiff Base Compounds as Corrosion Inhibitors for Iron in Acidic and Alkaline Media. International Journal of Industrial Chemistry, 6(3); 165–184
Merdan, M., D. J. A. D. F. Al-Den, Y. Al-Khafaji, and A. S. Abbas (2019). Theoretical Study for Chromen Azodye Derivative Compounds as Anti-Corrosive. Journal of Physics: Conference Series, 1234(1); 012054
Miar, M., A. Shiroudi, K. Pourshamsian, A. R. Oliaey, and F. Hatamjafari (2021). Theoretical Investigations on the HOMO–LUMO Gap and Global Reactivity Descriptor Studies, Natural Bond Orbital, and Nucleus-Independent Chemical Shifts Analyses of 3-phenylbenzo[d]thiazole-2(3H)-imine and its Para-Substituted Derivatives: Solvent and Substituent Effects. Journal of Chemical Research, 45(1-2); 147–158
Negm, N. A., Y. M. Elkholy, M. K. Zahran, and S. M. Tawfik (2010). Corrosion Inhibition Efficiency and Surface Activity of Benzothiazol-3-Ium Cationic Schiff Base Derivatives in Hydrochloric Acid. Corrosion Science, 52(10); 3523–3536
Obot, I. B. and N. O. Obi-Egbedi (2010). Theoretical Study of Benzimidazole and its Derivatives and Their Potential Activity as Corrosion Inhibitors. Corrosion Science, 52(2); 657–660
Ozdemir, N., M. Kaloğlu, N. Kaloğlu, N. Gürbüz, and I. Ozdemir (2022). Synthesis, Characterization, Crystal Structure, Hirshfeld Surface Analysis, and Theoretical Study on a N-Heterocyclic Carbene Salt and Two NHC–Palladium Complexes. Inorganic and Nano-Metal Chemistry, 52(4); 493–504
O’boyle, N. M., A. L. Tenderholt, and K. M. Langner (2008). Cclib: a Library for Package-Independent Computational Chemistry Algorithms. Journal of Computational Chemistry, 29(5); 839–845
Pavia, L. G. K. G. V. J., D.L. (2001). Introduction to Spectroscopy, 3rd ed., Thomson Learning Inc
Rao, Y., P. K. P, D. Sunil, P. Shetty, and S. A. Rao (2019). Attenuation of Acid Corrosion of Mild Steel Using a Novel Organic Dye: Electrochemical and Surface Measurements. Protection of Metals and Physical Chemistry of Surfaces, 55(4); 443–454
Rouhani, M. (2019). A Detailed Computational Investigation on the Structural and Spectroscopic Properties of propolisbenzofuran B. Heliyon, 5(10); e02518
Sayin, K. and H. Jafari (2016). Effect of Pyridyl on Adsorption Behavior and Corrosion Inhibition of Aminotriazole. Journal of the Taiwan Institute of Chemical Engineers, 68; 431–439
Seth, S. K., N. C. Saha, S. Ghosh, and T. Kar (2011). Structural Elucidation and Electronic Properties of Two Pyrazole Derivatives: A Combined X-Ray, Hirshfeld Surface Analyses and Quantum Mechanical Study. Chemical Physics Letters, 506(4-6); 309–314
Slodek, A., D. Zych, S. Kotowicz, G. Szafraniec-Gorol, S. Zimosz, E. Schab-Balcerzak, M. Siwy, J. Grzelak, and S. Maćkowski (2021). "Small in Size but Mighty in Force"–The First Principle Study of the Impact of A/D Units in A/D-Phenyl-π-Phenothiazine-π-Dicyanovinyl Systems on Photophysical and Optoelectronic Properties. Dyes and Pigments, 189; 109248
Tawfik, S. M., A. Sayed, and I. Aiad (2012). Corrosion Inhibition by Some Cationic Surfactants in Oil Fields. Journal of Surfactants and Detergents, 15(5); 577–585
Temma, A. S., O. N. Ali, R. H. Al-Asadi, and M. K. Mohammed (2025). Evaluation of Schiff Bases Against Two Cancer Cell Lines: A Combined Experimental and Theoretical Approach. Tropical Journal of Natural Product Research, 9(3); 967–972
Xavier, S., S. Periandy, and S. Ramalingam (2015). NBO, Conformational, NLO, HOMO–LUMO, NMR and Electronic Spectral Study on 1-phenyl-1-propanol by Quantum Computational Methods. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 137; 306–320
Authors
Jarallah, H. M. ., Dhaef, H. K. ., Mohammed, M. K., Ismal, S. M. H. ., & Hussein, A. A. . (2026). Synthesis, Characterization of Novel Azo Compounds as Corrosion Inhibitors for Carbon Steel in HCl, and Their Theoretical Study. Science and Technology Indonesia, 11(1), 84–95. https://doi.org/10.26554/sti.2026.11.1.84-95
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