Recent advances in the development of various electrocatalysts for CO2 reduction reactions: A review Rajendran Rajaram, Sembanadar Karuppusamy, Thayalaraj Christopher Jeyakumar, Viruthasalam Maruthapandian Journal of Alloys and Compounds, 2025 Industrial growth, transportation, energy demands, and population growth increase the utilization of fossil fuels. Due to the excess usage of these non-renewable energy resources, CO 2 is getting accumulated in the atmosphere, which has become very serious issues in the modern world. Due to the enhanced concentration of CO 2 in the atmosphere, we are facing several environmental and health issues. To avoid/reduce the effect, converting CO 2 into other useful products such as formate, alcohols, CO and hydrocarbons has gained severe attention. These products were found useful in several industries as value added products like fuels, plastics, building materials, and other chemicals. Electrochemical conversion of CO 2 into other useful products has provided several advantages over other techniques. However, reduction of thermodynamically stable CO 2 is unfavourable under ordinary conditions. Therefore, developing a suitable electrocatalyst for efficient CO 2 reduction is essential. An ideal catalyst should be effective for the efficient reduction of CO 2 . In this review, we summarize metrics of electrochemical CO 2 reduction catalysts in the half-cell, and electrolyser studies such as onset potential (E onset ), current density, faradaic efficiency (FE), and product selectivity. A variety of electrocatalysts including transition metals, carbonaceous materials, and their composites had been developed whose activity was checked against CO 2 Reduction Reaction (CO 2 RR). This review summarises the preparation of the catalysts, modification of the electrodes using them, and their catalytic activities at the laboratory scale, and the large-scale CO 2 RR, and suggests the possible future perspectives.
Novel azo-based benzimidazole Schiff base ligand and its Co(II), Ni(II) Cu(II) complexes: computational and biological studies Chinnaraj Kanagavalli, Manivannan Kalanithi, Murugesan Sankarganesh, Thayalaraj Christopher Jeyakumar Journal of Coordination Chemistry, 2025 A novel azo-based benzimidazole Schiff base ligand (FDSBI) was synthesized by the condensation reaction of 2-aminobenzimidazole with 4-fluorodiazenyl-salicylaldehyde. The ligand and its metal complexes were studied by elemental analysis, spectral analysis, and magnetic susceptibility measurement. The absorption spectra of the complexes evidence octahedral geometry. The structural properties of the Schiff base and its metal complexes were also proved by the treatment of density functional theory (DFT) calculation. Thermogravimetric analysis proved the coordinated and lattice water molecules. Cyclic voltammetry technique has been used to study the redox behavior of the copper (II) complex. The in vitro antibacterial and antifungal activities of the Schiff base and its coordinated compounds were screened against bacterial species (Staphylococcus aureus, Salmonella typhi, Escherichia coli, Bacillus subtilis) and Fungi (Candida albicans, Aspergillus niger) using well diffusion method. The obtained results have suggested that the metal complexes showed significant biological activity than ligand. The in vitro antioxidant activity of both the ligand and its metal (II) complexes was assessed through the utilization of the DPPH stable free radical. The result shows that the ligand possesses better antioxidant properties than metal (II) complexes. The second harmonic generation efficiency was analyzed for the ligand, demonstrating its potential application in nonlinear optical material.
A DFT Analysis of Structural and Electronic Features of [Mo(CO)6-n(SiX)n] (n=1, 2 and 3, and X=O, S, Se and Te) Complexes Akhil K. Sivan, Jisha Mary Thomas, Thayalaraj Christopher Jeyakumar Chemistryselect, 2024 DFT was used to analyze the molecular and electronic structures of the mono, di‐ and tri‐substituted isomers of [Mo(CO) 6‐n (SiX) n ] (where, X=O, S, Se, Te) and they were compared to the Mo(CO) 6 complex. The total energy of all the complexes indicates that the trans isomer is slightly more stable than the cis isomer, but the stability of the fac and mer isomers is comparable. The HOMO‐LUMO energy gap of the complexes was determined and it indicated that the energy gap of the newly designed complexes is smaller than that of the parent complex Mo(CO) 6 ( 1 ), ranging from 3.45–5.08 eV for the complexes 2 – 21 . The FMO analysis of 2 – 21 showed that they are more reactive than complex 1 . Insights on the bonding nature of these complexes are provided by the NPA, NBO, and EDA studies. The bond contribution from the Si atom in the Mo−Si bond is greater than that from the Mo atom, based on the NBO study. However, the C atom contributes more to the Mo−CO bond as well. Atomic charges on the Mo atom have a higher negative charge and the Si atom shows a positive charge in all the complexes. This study provides valuable information about the isolobal and isoelectronic nature of different substitutions of Si−X bonds at different positions instead of CO molecule in [Mo(CO) 6 ].
Synthesis, spectral analysis, DFT studies and Biological application of (E)-3-benzylidene-9-methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one Rathinam Sankar, Vasuki Gnanasambandam, Santhakumar Yeswanth Kumar, Jisha Mary Thomas, Thayalaraj Christopher Jeyakumar Chemical Physics Impact, 2024 We have successfully synthesized our desired compound of (E)-3-benzylidene-9-methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one by reacting with 9-methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one and benzaldehyde. Further structure was characterized and confirmed by 1H NMR, 13C NMR, and Mass spectral analysis. Then we have explored the electronic structure of this one by DFT studies through MESP, and FMO analysis. Molecular docking studies were performed with 2 proteins with our compound and found to be good binding energies.
Unraveling the secrets of molecular and electronic structures of [Fe(CO)4(GeX)]: A DFT study Selvaraj Immanuel, Arivalagan Abimathi, S. Manivarman, Rajendran Rajaram, Chinnappan Adaikalaraj, Francisxavier Paularokiadoss, Thayalaraj Christopher Jeyakumar Chemical Physics Impact, 2024 The axial, as well as the equatorial forms of [Fe(CO)4(GeX); where X represents chalcogens], were examined using DFT quantum simulations with the B3LYP level of theory. According to the study of total energy, equatorial variants are usually more stable when compared with the axially substituted ones. The bonding characteristics of these complexes were revealed by the NPA and EDA analyses. The bond index for the M-GeX bond was discovered by the WBI analysis. According to the FMO study, the complexes HOMO-LUMO energy gap varied from 4.38 to 4.73 eV, which is less than that of Fe(CO)5. NBO study revealed that the contribution from Fe atoms for the Fe-Ge bond is less than Ge. Additionally, it is revealed that a similar impact is observed on the carbonyl group (in the Fe-C bond); however, the contribution from carbon is greater than the Ge.
An efficient synthesis, structural analysis, and computational studies of benzothiazole derivatives activated by formic acid under solvent-free conditions Karzan Aziz Abdalkarim, Sewara Jalal Mohammed, Aso Hameed Hasan, Khalid M. Omer, Francisxavier Paularokiadoss, Rebaz Fayaq Hamarouf, Kosar Hikmat Hama Aziz, Hanar Qadir Hassan, Thayalaraj Christopher Jeyakumar Chemical Physics Impact, 2024 In the present work, formic acid was used as a low-cost and eco-friendly catalyst to synthesize 2-(2-hydroxyphenyl)benzothiazole (HB) through a cycloaddition process in a solvent-free reaction medium. Imine molecule was synthesized with the help of acetic acid (B). The ring closure and formation of the thiazole moiety give acetic acid distinctiveness as a catalyst. The cyclization of fused HB failed without an acid catalyst. The chemical structures were characterized using microanalysis techniques such as IR, 1H-NMR, and 13C-NMR. The obtained FT-IR spectra were compared to theoretical data using the B3LYP/6-31G* level of theory. The electronic characteristics of molecules can be predicted utilizing wave function-dependent features, such as Average localized ionization energy (ALIE), Localized orbital locator (LOL), Electron localized function (ELF), Reduced density gradient (RDG), and Noncovalent interactions NCI studies, which have provided a wealth of knowledge. The molecular docking study was investigated to explore binding energy and interaction type. Docking analysis displayed binding energies (kcal/mol) of HB with values of -8.29, -6.80, -6.68, -7.43, and -6.69 of acetylcholinesterase (AChE) and butylcholinesterase (BuChE)), SARS-CoV-2 main protease (Mpro), human immunodeficiency virus reverse transcription (HIV RT)) and cytochrome (P450), respectively, which was the most active compound against all receptors. The dramatic improvement of the proposed approach over the existing methods can be used to derive an efficient and successful route for the synthesis of HB. This process provides a fresh and high-yield method for the synthesis of benzimidazoles.
Integrated Experimental and Computational Investigation of Flavonoid–Nile Blue Interactions: Binding Mechanism, Antioxidant Activity, and PLS Modeling C Manivannan, S Baskaran, TC Jeyakumar, P Pachamuthu, ... Journal of Fluorescence 36 (1), 619-637 , 2026 2026
DFT Study of Structural and Electronic Properties of [Fe (CO) 4 (PbX)] Complexes (X= O, S, Se and Te): Influence of Terminal Lead Chalcogenide Ligands on Bonding and Stability S Immanuel, S Manivarman, AK Sivan, JM Thomas, V Nandhakumar, ... Journal of Molecular Graphics and Modelling, 109250 , 2025 2025
Molecular and electronic structure of 5-coordinated [Fe(CO) 4 (X 2 )] complexes: A quantum chemical study M Vishwanath, R Rajaram, JM Thomas, V Nandhakumar, TC Jeyakumar INORGANICA CHIMICA ACTA 588 , 2025 2025
Synthesis, spectral characterisation, and biological studies of N, N’-Bis (4-isopropylbenzylidene)-2, 3-diaminopyridene and their metal complexes S Amala, S Santhi, TC Jeyakumar Journal of Molecular Structure 1344, 142920 , 2025 2025
Exploring the hydrogen interaction on Zn12O12 nanocages: A first-principles study F Paularokiadoss, TC Jeyakumar, CA Celaya, M Solórzano, Y Belhocine, ... Computational and Theoretical Chemistry, 115502 , 2025 2025 Citations: 4
Molecular and electronic structure of 5-coordinated [Fe (CO) ₄ (X₂)] complexes: A quantum chemical study M Vishwanath, R Rajaram, JM Thomas, VN Kumar, TC Jeyakumar Inorganica Chimica Acta, 122879 , 2025 2025
Recent advances in the development of various electrocatalysts for CO2 reduction reactions: A review R Rajaram, S Karuppusamy, TC Jeyakumar, V Maruthapandian Journal of Alloys and Compounds, 182601 , 2025 2025 Citations: 5
Novel azo-based benzimidazole Schiff base ligand and its Co (II), Ni (II) Cu (II) complexes: computational and biological studies C Kanagavalli, M Kalanithi, M Sankarganesh, T Christopher Jeyakumar Journal of Coordination Chemistry 78 (5), 521-537 , 2025 2025 Citations: 5
Synthesis, DFT calculation, molecular docking and in vitro anticancer activities of sulphanilamide incorporated Schiff base metal complexes SK Raju, P Sekar, S Kumar, TC Jeyakumar, M Sankarganesh, M Murphy, ... Journal of Molecular Structure 1321, 140211 , 2025 2025 Citations: 16
Anchoring of boron halides BX (X: F, Cl, and Br) on transition metal (M: Cr, Mo, W) carbonyl complexes M (CO) 5 (M: Cr, Mo, W): structure, bonding, and energy decomposition … FA Nelson, RA Timothy, TE Gber, JM Thomas, TC Jeyakumar, ... Structural Chemistry 36 (1), 13-28 , 2025 2025 Citations: 4
Facile one-pot synthesis of gallic acid gold nanoparticles using Ceriops tagal: in vitro anticancer and in silico DFT studies S Veeraragavan, P Annadurai, R Misra, TC Jeyakumar, M Pitchaipillai, ... Next Nanotechnology 8, 100165 , 2025 2025 Citations: 7
Theoretical and biological investigations of newly synthesized Co (II)-salphen complexes derived from salphen ligands JJ Rani, AMI Jayaseeli, S Rajagopal, S Seenithurai, JD Chai, RN Asha, ... Journal of Molecular Structure 1317, 139165 , 2024 2024 Citations: 1
A DFT Analysis of Structural and Electronic Features of [Mo(CO) 6‐n (SiX) n ] (n=1, 2 and 3, and X=O, S, Se and Te) Complexes AK Sivan, JM Thomas, T Christopher Jeyakumar ChemistrySelect 9 (36), e202402293 , 2024 2024
Exploring enhanced CFC gas adsorption on Pt decorated graphene-modified sheets: A density functional theory investigation F Paularokiadoss, CA Celaya, J Olvera-Mancilla, TC Jeyakumar, ... Diamond and Related Materials 147, 111301 , 2024 2024 Citations: 1
Synthesis, spectral analysis, DFT studies and Biological application of (E)-3-benzylidene-9-methyl-1, 2, 3, 9-tetrahydro-4H-carbazol-4-one R Sankar, V Gnanasambandam, SY Kumar, JM Thomas, TC Jeyakumar Chemical Physics Impact 8, 100530 , 2024 2024 Citations: 2
Organometallic tin monochalcogenides [SnX (X= O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study S Immanuel, S Nishalini, S Manivarman, F Paularokiadoss, D Bhakiaraj, ... Computational and Theoretical Chemistry 1233, 114514 , 2024 2024 Citations: 4
Solute solvent interaction study on 9, 9-dihydroxynanoic acid by DFT, IR, Raman, UV, MEP, quantum parameters and docking studies M Lawrence, P Rajesh, A Saral, TC Jeyakumar, NS Alharbi, G Abbas, ... Journal of Molecular Liquids 397, 124053 , 2024 2024 Citations: 11
Synthesis, spectral analysis, DFT studies and Biological application of (E)-3-benzylidene-9-methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one Rathinam Sankar, Vasuki Gnanasambandam, Santhakumar Yeswanth Kumar, Jisha ... Chemical Physics Impact 8, 100530 , 2024 2024
An efficient synthesis, structural analysis, and computational studies of benzothiazole derivatives activated by formic acid under solvent-free conditions, Karzan Aziz Abdalkarim, Sewara Jalal Mohammed, Aso Hameed Hasan, Khalid M ... Chemical Physics Impact 8, 100402 , 2024 2024 Citations: 14
Unraveling the secrets of molecular and electronic structures of [Fe(CO)4(GeX)]: A DFT study Selvaraj Immanuel, Arivalagan Abimathi, S. Manivarman, Rajendran Rajaram ... Chemical Physics Impact 8, 100415 , 2024 2024 Citations: 9
MOST CITED SCHOLAR PUBLICATIONS
Synthesis, characterization, DFT calculation, biological and molecular docking of Cu (II) complex of pyrimidine derived Schiff base ligand SHS Saleem, M Sankarganesh, JD Raja, PRA Jose, A Sakthivel, ... Journal of Saudi Chemical Society 25 (4), 101225 , 2021 2021 Citations: 52
Green synthesis of gold nanoparticles using quercetin biomolecule from mangrove plant, Ceriops tagal: Assessment of antiproliferative properties, cellular uptake and DFT studies A Parthiban, V Sachithanandam, S Sarangapany, R Misra, ... Journal of Molecular Structure 1272, 134167 , 2023 2023 Citations: 36
Vanillin based colorimetric and fluorometric chemosensor for detection of Cu (II) ion: DFT calculation, DNA/BSA interaction and molecular docking studies S Gurusamy, RN Asha, M Sankarganesh, TC Jeyakumar, A Mathavan Inorganic Chemistry Communications 143, 109716 , 2022 2022 Citations: 36
Indolyl-4H-chromenes: Multicomponent one-pot green synthesis, in vitro and in silico, anticancer and antioxidant studies PM Parthian Anaikutti, Mangalaraj Selvaraj, J Prabhakaran, T Pooventhiran ... Journal of Molecular Structure 133464 , 2022 2022 Citations: 35
Group 13 monohalides [AX (A= B, Al, Ga and In; X= Halogens)] as alternative ligands for carbonyl in organometallics: Electronic structure and bonding analysis F Paularokiadoss, TC Jeyakumar, R Thomas, A Sekar, D Bhakiaraj Computational and Theoretical Chemistry 1209, 113587 , 2022 2022 Citations: 30
Synthesis, structure, DNA/BSA binding, antibacterial and molecular docking studies of tetradentate ONNO Schiff base metal complexes A Salomanravi, P Muthuselvan, F Paularokiadoss, TC Jeyakumar Journal of Molecular Structure 1287, 135570 , 2023 2023 Citations: 29
Water soluble Cu (II) and Zn (II) complexes of bidentate-morpholine based ligand: synthesis, spectral, DFT calculation, biological activities and molecular docking studies GS Senthilkumar, M Sankarganesh, J Dhaveethu Raja, PR Adwin Jose, ... Journal of Biomolecular Structure and Dynamics 40 (3), 1074-1083 , 2021 2021 Citations: 29
A DFT study on structural and bonding analysis of transition-metal carbonyls with terminal haloborylene ligands [M (CO) 3 (BX)](M= Ni, Pd, and Pt; X= F, Cl, Br, and I) F Paularokiadoss, A Sekar, TC Jeyakumar Computational and Theoretical Chemistry 1177, 112750 , 2020 2020 Citations: 28
Synthesis, in vitro, in silico and DFT studies of indole curcumin derivatives as potential anticancer agents A Parthiban, R Sivasankar, B Rajdev, RN Asha, TC Jeyakumar, ... Journal of Molecular Structure 1270, 133885 , 2022 2022 Citations: 26
Coordination of indium monohalide with group-10 metal carbonyls [TM(CO)3(InX)]: a DFT study F Paularokiadoss, A Sekar, TC Jeyakumar Chemical Papers , 2020 2020 Citations: 22
Dehydrogenation of formic acid catalysed by M-embedded nitrogen-doped graphene (M= Fe, Ru, Os): a DFT study TC Jeyakumar, C Sivasankar New Journal of Chemistry 43 (3), 1440-1448 , 2019 2019 Citations: 22
Isolation and biological evaluation 7-hydroxy flavone from Avicennia officinalis L: insights from extensive in vitro , DFT, molecular docking and molecular dynamics … A Parthiban, V Sachithanandam, P Lalitha, D Elumalai, RN Asha, ... Journal of Biomolecular Structure and Dynamics 41 (7), 2848-2860 , 2023 2023 Citations: 21
Theoretical studies of group 10 metal gallylene complexes [TM (CO) 3 (GaX)] F Paularokiadoss, TA Sandosh, A Sekar, TC Jeyakumar Computational and Theoretical Chemistry 1197, 113139 , 2021 2021 Citations: 21
A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S … Palani Vetri, Francisxavier Paularokiadoss, Christian A. Celaya, L. Mary ... computational and theoretical chemistry 1226, 114214 , 2023 2023 Citations: 20
Density functional theory: recent advances, new perspectives and applications D Glossman-Mitnik BoD–Books on Demand , 2022 2022 Citations: 20
Chemistry of group‑10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study S Alagan, P · Francisxavier, I · Selvaraj, CJ · Thayalaraj Theoretical Chemistry Accounts 140, 101 , 2021 2021 Citations: 18
Synthesis, DFT calculation, molecular docking and in vitro anticancer activities of sulphanilamide incorporated Schiff base metal complexes SK Raju, P Sekar, S Kumar, TC Jeyakumar, M Sankarganesh, M Murphy, ... Journal of Molecular Structure 1321, 140211 , 2025 2025 Citations: 16
Experimental and theoretical studies of novel Schiff base based on diammino benzophenone with formyl chromone – BPAMC TCJ Antony Raj Innasiraj, Balamurugan Anandhi, Yakkobu Gnanadeepam, Niloy ... Journal of Molecular Structure 1265, 133450 , 2022 2022 Citations: 15
Possibility of reducing the coordinated dinitrogen into ammonia and hydrazine using [Ru-L] (L = triamidoamine) and FLP-H : A DFT study T Christopher Jeyakumar, S Baskaran, C Sivasankar Journal of Chemical Sciences 130 (6), 57 , 2018 2018 Citations: 15
An efficient synthesis, structural analysis, and computational studies of benzothiazole derivatives activated by formic acid under solvent-free conditions, Karzan Aziz Abdalkarim, Sewara Jalal Mohammed, Aso Hameed Hasan, Khalid M ... Chemical Physics Impact 8, 100402 , 2024 2024 Citations: 14
