Theoretical and experimental prediction of corrosion inhibition efficiency of isatin and its derivatives by DFT calculations and weight loss method – A comparative study Jone Celestina Joseph Xavier Raj, Muthumanickam Shenbagapushpam, Arul Vincent, Priyadharsani Shanmugaraj, Chakkaravarthy Raj, Satheesh Rajamohan, Ramasamy Viruthachalam Journal of the Serbian Chemical Society, 2026 The corrosion inhibition performance of isatin and its N1/C5 substituted derivatives were analyzed by DFT calculation (B3LYP, 6311g, dp) in gas phase and solvation method with the help of Gaussian 09W and Gaussian 16. The calculated quantum chemical parameters such as \\mathrm{E_LUMO} , \\mathrm{E_HOMO} , ionization potential (I), electron affinity (A), electronegativity (?), band gap energy (?E), softness (?), hardness (?) and electrophilicity (?), proved that isatin and its derivatives have the tendency to donate the electrons to the surface of metal ion on adsorption. The number of electron transfer (?N) from isatin and its derivatives to iron metal was calculated theoretically and was in following order IX >III >VII >IV >II >V >I >VIII >VI. The experimental studies reveal the same order of inhibition as in theoretical studies. Mulliken?s charge distribution analysis of the same compounds indicates the high negative magnitude on N1 atom. The negative magnitude of N1 atom was altered by substitution in N1 and C-5 position of isatin, which was identified theoretically. Fukui local parameters were also calculated and used in the prediction of the compounds local selectivity.
Adsorption and Corrosion Inhibiting Behavior of Black Vitex Nigundo leaf Extract on Mild Steel Corrosion on 1N HCl and 1N H2SO4 Letters in Applied Nanobioscience, 2024 The corrosion inhibitory effect of mild steel in both 1N HCl and 1N H2SO4 acid media was investigated in the presence of Black vitex nigundo leaf (BVNL) extract as a green inhibitor. The effect of temperature, time, and inhibitor concentration was studied using the mass loss technique, electrochemical impedance spectroscopy, and potentiodynamic polarization measurement. The inhibition efficiency of Black vitex nigundo leaf (BVNL) extract increases with an increase in the concentration of the BVNL extract but decreases with temperature. Polarization measurements revealed that the BVNL extract acts as an anodic type inhibitor in acid media. The adsorption of BVNL extract on mild steel obeyed the Langmuir adsorption isotherm for 1N HCl, and the Freundlich adsorption isotherm was fitted for 1N H2SO4 media. The Maximum inhibition efficiency by the BVNL extract (90.55% in HCl and 83.14% in H2SO4) has been observed at a concentration of 0.075 g/l (optimum concentration) at 308 K. Surface studies such as SEM, and FT-IR was also studied to ascertain the corrosion inhibitive property of the plant extract in both acid media. Hence, BVNL extract acts as an eco-friendly and efficient green corrosion inhibitor for mild steel in 1N HCl and 1N H2SO4 acid media.
Heterogeneous Cu(I)-SBA-15 Mediated Catalytic Reduction of Substituted Nitroarenes Muthukumar Thennila, Shenbagapushpam Muthumanickam, Madasamy Sivabharathy, Paneerselvam Yuvaraj, Kodirajan Selvakumar Chemistryselect, 2020 A strategy for heterogeneous copper(I) mesoporous silica [Cu(I)‐SBA‐15] mediated catalytic reduction has been developed for the reduction of various nitroarenes in excellent yields. In addition to alcothermal strategy, other strategies have been attempted for the preparation of Cu(I) substituted mesoporous silica, however, the desired oxidation state is obtained only through alcothermal strategy. The crystalline phases and oxidation state of synthesized materials were characterized by XRD and XPS measurements and tested for catalytic reduction of nitroarenes. Among the tested materials, the best catalytic reduction of nitroarenes with an excellent substrate scope and good catalytic reusability was established by Cu(I)‐SBA‐15 material. The reduction kinetics and the controlled experimental studies reveal that the reaction proceeds through pseudo‐first‐order kinetics and nitrosobenzene intermediate pathway.
Theoretical and experimental prediction of corrosion inhibition efficiency of isatin and its derivatives by DFT calculations and weight loss method–A comparative study JCJX Raj, M Shenbagapushpam, AD Vincent, P Shanmugaraj, C Raj, ... Journal of the Serbian Chemical Society 91 (1), 23-37 , 2026 2026 Citations: 1
Active Hydrogen Free, Z -Isomer Selective Isatin Derived “Turn on” Fluorescent Dual Anions Sensor M Shenbagapushpam, BCMA Ashwin, PM Mareeswaran, P Yuvaraj, ... Journal of Fluorescence 35 (6), 3905-3921 , 2025 2025
Theoretical and experimental prediction of corrosion inhibition efficiency of isatin and its derivatives by DFT calculations and weight loss method: A comparative study XRJC Joseph, M Shenbagapushpam, AD Vincent, P Shanmugaraj, C Raj, ... Journal of the Serbian Chemical Society, 85-85 , 2025 2025
Adsorption and corrosion inhibiting behavior of Black Vitex Nigundo leaf extract on mild steel corrosion on 1N HCl and 1N H2SO4 S Perumal, S Muthumanickam, A Elangovan, N Muniyappan, RS Kannan, ... Lett Appl NanoBiosci 13 (1), 12 , 2024 2024 Citations: 6
Carbon Ratio Controlled in-situ Synthesis of Ordered Mesoporous Hybrid Silica/Carbon Materials via Soft Template Method M Shenbagapushpam, T Muthukumar, P Muthu Mareeswaran, ... Silicon 14 (12), 7219-7234 , 2022 2022 Citations: 2
INHIBITION OF MILD STEEL CORROSION IN 1N HCL AND 1N H2SO4 BY LEAVES EXTRACT OF GOSSYPIUM HERBACEUM KK Mothilal, S Perumal, S Muthumanickam, A Elangovan, N Muniyappan Journal of Advanced Scientific Research 13 (03), 151-160 , 2022 2022
An Efficient Synthesis of Heterogeneous and Hard Bound Ti IV ‐MCM‐41 Catalyzed Mannich Bases and π‐Conjugated Imines S Muthumanickam, M Thennila, P Yuvaraj, KAP Lingam, K Selvakumar ChemistrySelect 6 (48), 14071-14076 , 2021 2021 Citations: 4
Synthesis and electro-catalytic evaluation of Ti (IV)-anchored heterogeneous mesoporous material for uric acid analysis M Shenbagapushpam, T Muthukumar, MM Paulpandian, S Kodirajan Microchemical Journal 170, 106672 , 2021 2021 Citations: 6
A reusable and heterogeneous Ti (IV) anchored MCM-41 catalyzed hydroacylation and hydroamination reactions M Shenbagapushpam, T Muthukumar, S Mahakrishnan, S Kodirajan Polyhedron 206, 115355 , 2021 2021 Citations: 3
Carbon Ratio Controlled in-situ Synthesis of Ordered Mesoporous Hybrid Silica/Carbon Materials via Soft Template Method S Muthumanickam, T Muthukumar, MM Paulpandian, S Madasamy, ... 2021
Heterogeneous Cu (I)‐SBA‐15 Mediated Catalytic Reduction of Substituted Nitroarenes M Thennila, S Muthumanickam, M Sivabharathy, P Yuvaraj, K Selvakumar ChemistrySelect 5 (38), 11843-11849 , 2020 2020 Citations: 5
Controlled and diastereoselective synthesis of α-(3-hydroxy-2 oxoindolin-3-yl)-β-aminopropanoates M Shenbagapushpam, T Muthukumar, MM Paulpandian, ... Tetrahedron 76 (40), 130238 , 2020 2020
Fabrication of hard bound mesoporous silica stabilized Cu (I) electrocatalyst for 4-nitrophenol sensor via alcothermal strategy T Muthukumar, M Shenbagapushpam, SB Madasamy, MM Paulpandian, ... Journal of Electroanalytical Chemistry 859, 113792 , 2020 2020 Citations: 10
HIGHLY EFFICIENT RECYCLABLE Cu-(I)-SBA CLAY CATALYST FOR CONVERSION OF NITROARENES TO AMINOARENES T Muthukumar, M Shenbagapushpam, S Kodirajan A COMPENDIUM OF RESEARCH PAPERS PRESENTED IN THE INTERNATIONAL CONFERENCE ON, 71 , 2019 2019
Comparative study of green corrosion inhibition effect on mild steel in different acid medium by Laburnum waterier Vossii leaves extract S Perumal, RS Kannan, S Muthumanickam, A Elangovan, N Muniyappan, ... Asian Journal of Research in Chemistry 11 (2), 253-261 , 2018 2018 Citations: 2
Bauhinia tomentosa Leaves Extract as Green Corrosion Inhibitor for Mild Steel in 1M HCl Medium S Perumal, S Muthumanickam, A Elangovan, R Karthik, RS Kannan, ... Journal of Bio-and Tribo-Corrosion 3 (2), 13 , 2017 2017 Citations: 72
R. Sayee kannan, KK Mothilal S Perumal, S Muthumanickam, A Elangovan, R Karthik J. Bio. Tribo. Corros 3, 13 , 2017 2017 Citations: 12
GREEN LOOM TO CORROSION INHIBITION OF MILD STEEL IN ACID MEDIA BY THE EXTRACT OF LEUCAS ASPERA LEAVES RSKKKM S. Perumal, S. Muthumanickam, A. Elangovan, N. Muniyappan European Journal of Biomedical AND Pharmaceutical sciences 4 (9), 795-804 , 2017 2017 Citations: 1
The corrosion inhibition and adsorption properties of ecofriendly green inhibitor—a comparative study PR Sivakumar, AP Srikanth, S Muthumanikam Int J Chemtech Res 10 (12), 386-398 , 2017 2017 Citations: 7
Adsorption and corrosion inhibiting behavior of Passiflora foetida leaf extract on mild steel corrosion S Muthumanickam, B Jeyaprabha, R Karthik, A Elangovan, P Prakash Int. J. Corros. Scale Inhib 4 (4), 365-381 , 2015 2015 Citations: 29
MOST CITED SCHOLAR PUBLICATIONS
Bauhinia tomentosa Leaves Extract as Green Corrosion Inhibitor for Mild Steel in 1M HCl Medium S Perumal, S Muthumanickam, A Elangovan, R Karthik, RS Kannan, ... Journal of Bio-and Tribo-Corrosion 3 (2), 13 , 2017 2017 Citations: 72
Adsorption and corrosion inhibiting behavior of Passiflora foetida leaf extract on mild steel corrosion S Muthumanickam, B Jeyaprabha, R Karthik, A Elangovan, P Prakash Int. J. Corros. Scale Inhib 4 (4), 365-381 , 2015 2015 Citations: 29
R. Sayee kannan, KK Mothilal S Perumal, S Muthumanickam, A Elangovan, R Karthik J. Bio. Tribo. Corros 3, 13 , 2017 2017 Citations: 12
Fabrication of hard bound mesoporous silica stabilized Cu (I) electrocatalyst for 4-nitrophenol sensor via alcothermal strategy T Muthukumar, M Shenbagapushpam, SB Madasamy, MM Paulpandian, ... Journal of Electroanalytical Chemistry 859, 113792 , 2020 2020 Citations: 10
The corrosion inhibition and adsorption properties of ecofriendly green inhibitor—a comparative study PR Sivakumar, AP Srikanth, S Muthumanikam Int J Chemtech Res 10 (12), 386-398 , 2017 2017 Citations: 7
Adsorption and corrosion inhibiting behavior of Black Vitex Nigundo leaf extract on mild steel corrosion on 1N HCl and 1N H2SO4 S Perumal, S Muthumanickam, A Elangovan, N Muniyappan, RS Kannan, ... Lett Appl NanoBiosci 13 (1), 12 , 2024 2024 Citations: 6
Synthesis and electro-catalytic evaluation of Ti (IV)-anchored heterogeneous mesoporous material for uric acid analysis M Shenbagapushpam, T Muthukumar, MM Paulpandian, S Kodirajan Microchemical Journal 170, 106672 , 2021 2021 Citations: 6
Heterogeneous Cu (I)‐SBA‐15 Mediated Catalytic Reduction of Substituted Nitroarenes M Thennila, S Muthumanickam, M Sivabharathy, P Yuvaraj, K Selvakumar ChemistrySelect 5 (38), 11843-11849 , 2020 2020 Citations: 5
An Efficient Synthesis of Heterogeneous and Hard Bound Ti IV ‐MCM‐41 Catalyzed Mannich Bases and π‐Conjugated Imines S Muthumanickam, M Thennila, P Yuvaraj, KAP Lingam, K Selvakumar ChemistrySelect 6 (48), 14071-14076 , 2021 2021 Citations: 4
A reusable and heterogeneous Ti (IV) anchored MCM-41 catalyzed hydroacylation and hydroamination reactions M Shenbagapushpam, T Muthukumar, S Mahakrishnan, S Kodirajan Polyhedron 206, 115355 , 2021 2021 Citations: 3
Carbon Ratio Controlled in-situ Synthesis of Ordered Mesoporous Hybrid Silica/Carbon Materials via Soft Template Method M Shenbagapushpam, T Muthukumar, P Muthu Mareeswaran, ... Silicon 14 (12), 7219-7234 , 2022 2022 Citations: 2
Comparative study of green corrosion inhibition effect on mild steel in different acid medium by Laburnum waterier Vossii leaves extract S Perumal, RS Kannan, S Muthumanickam, A Elangovan, N Muniyappan, ... Asian Journal of Research in Chemistry 11 (2), 253-261 , 2018 2018 Citations: 2
Theoretical and experimental prediction of corrosion inhibition efficiency of isatin and its derivatives by DFT calculations and weight loss method–A comparative study JCJX Raj, M Shenbagapushpam, AD Vincent, P Shanmugaraj, C Raj, ... Journal of the Serbian Chemical Society 91 (1), 23-37 , 2026 2026 Citations: 1
GREEN LOOM TO CORROSION INHIBITION OF MILD STEEL IN ACID MEDIA BY THE EXTRACT OF LEUCAS ASPERA LEAVES RSKKKM S. Perumal, S. Muthumanickam, A. Elangovan, N. Muniyappan European Journal of Biomedical AND Pharmaceutical sciences 4 (9), 795-804 , 2017 2017 Citations: 1
Active Hydrogen Free, Z -Isomer Selective Isatin Derived “Turn on” Fluorescent Dual Anions Sensor M Shenbagapushpam, BCMA Ashwin, PM Mareeswaran, P Yuvaraj, ... Journal of Fluorescence 35 (6), 3905-3921 , 2025 2025
Theoretical and experimental prediction of corrosion inhibition efficiency of isatin and its derivatives by DFT calculations and weight loss method: A comparative study XRJC Joseph, M Shenbagapushpam, AD Vincent, P Shanmugaraj, C Raj, ... Journal of the Serbian Chemical Society, 85-85 , 2025 2025
INHIBITION OF MILD STEEL CORROSION IN 1N HCL AND 1N H2SO4 BY LEAVES EXTRACT OF GOSSYPIUM HERBACEUM KK Mothilal, S Perumal, S Muthumanickam, A Elangovan, N Muniyappan Journal of Advanced Scientific Research 13 (03), 151-160 , 2022 2022
Carbon Ratio Controlled in-situ Synthesis of Ordered Mesoporous Hybrid Silica/Carbon Materials via Soft Template Method S Muthumanickam, T Muthukumar, MM Paulpandian, S Madasamy, ... 2021
Controlled and diastereoselective synthesis of α-(3-hydroxy-2 oxoindolin-3-yl)-β-aminopropanoates M Shenbagapushpam, T Muthukumar, MM Paulpandian, ... Tetrahedron 76 (40), 130238 , 2020 2020
HIGHLY EFFICIENT RECYCLABLE Cu-(I)-SBA CLAY CATALYST FOR CONVERSION OF NITROARENES TO AMINOARENES T Muthukumar, M Shenbagapushpam, S Kodirajan A COMPENDIUM OF RESEARCH PAPERS PRESENTED IN THE INTERNATIONAL CONFERENCE ON, 71 , 2019 2019