D. BHAKIARAJ

@sjctnc.edu.in

DEPARTMENT OF CHEMISTRY
ST. JOSEPH'S COLLEGE OF ARTS AND SCIENCE (AUTONOMOUS), CUDDALORE - 607001

D. BHAKIARAJ


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https://researchid.co/dbhakiaraj

EDUCATION

M.Sc., M.Phil., Ph.D. in CHEMISTRY

RESEARCH INTERESTS

SYNTHETIC ORGANIC CHEMISTRY, MEDICINAL CHEMISTRY, PHYTOCHEMISTRY
16

Scopus Publications

Scopus Publications

  • Eco-friendly photocatalysis: BaO composites with NGO and BGO synthesized using hydrophyte for dye and drug degradation
    Govindarajalu Kishore, Periyasamy Pritha, S. Xavier, Francisxavier Paularokiadoss, D. Bhakiaraj, P. Siva Karthik
    Journal of the Indian Chemical Society, 2025
  • Seaweed extract assisted CaO-NGO & CaO-BGO in removing pollutant- p-Nitrophenol and antibiotics- levofloxacin for wastewater treatment
    Govindarajalu Kishore, Periyasamy Pritha, S. Xavier, Francisxavier Paularokiadoss, D. Bhakiaraj, S. Periandy
    Inorganic Chemistry Communications, 2025
    • Synthesis of CaO-decorated N-GO and CaO-decorated B-GO. • Sunlight influenced catalytic degradation of antibiotics and nitrophenol . • Improved optical behavior with a refined band gap of 3.2 eV and 3.9 eV. • The active sites were anticipated by quantum computational studies. In this present work, Calcium oxide decorated nitrogen-doped graphene oxide (CaO-NGO) and Calcium oxide decorated boron-doped graphene oxide (CaO-BGO) were synthesized using seaweed extracts. The X-ray diffraction analysis proves the composites are equally distributed and have a well-defined crystalline nature. Further, Fourier-transform infrared spectroscopy analysis was employed to determine the functional groups and their mode of vibrations; these results confirm the successful incorporation of CaO, N, and B. The UV–Vis Diffuse Reflectance Spectroscopy analysis determined the band gap and optical properties of the synthesized composites. It was found that incorporating N and B leads to narrowing the band gap. The addition of doping elements leads to constrained band gaps compared to the pristine GO, with values of 3.2, 3.9, 4.6, and 4.9 eV. Photocatalytic degradation performance was evaluated for the degradation of p -Nitrophenol and levofloxacin. CaO-BGO shows higher degradation activity under natural sunlight at 50 mg of dosage with a time period of 120 min. Theoretical stimulated calculations were performed to determine the active species of the composites that photodegrade the pollutant and the antibiotic. This study shows that CaO-NGO and CaO-BGO exhibit enhanced photocatalytic degradation and possess visible light-active properties; it is also used as a photocatalyst to degrade pollutants from wastewater.
  • Graphene-based ZnO-ZrGO and ZnO-CeGO composites synthesized using S. swartzii for the removal of phenolic and pharmaceutical compounds from wastewater
    Periyasamy Pritha, Govindarajalu Kishore, S. Xavier, Francisxavier Paularokiadoss, D. Bhakiaraj, J. Balaji
    Diamond and Related Materials, 2025
  • Experimental and Theoretical Analysis of 4-(4-(4,5-Dihydro-5-(4-isopropylphenyl)-1H-pyrazol-3-yl)phenyl)morpholine Molecule: Spectroscopy, NLO, Docking and Reactivity Studies
    C. Bavani, Govindarajalu Kishore, Periyasamy Pritha, D. Bhakiaraj, S. Xavier, S. Sebastian
    Asian Journal of Chemistry, 2025
    This study unveils the molecular structural and spectroscopic analysis of 4-(4-(4,5-dihydro-5-(4-isopropylphenyl)-1H-pyrazol-3-yl)-phenyl)morpholine (IPH) to determine its biological behaviour and stability through a DFT study. Theoretical calculations at the B3LYP/6-311G(d,p) level of the basis set and functional group have revealed unique and intriguing insights. Experimental UV-Vis, FT-IR and NMR analyses were carried out, predicting their functional group, mode of vibration and λmax at 300 nm, which also correlated with the DFT studies. The donor-acceptor interactions of molecule have been clarified by executing the natural bond orbital (NBO). Potential energy distribution (PED) was used to identify the vibration mode. To evaluate the 1H and 13C NMR, the gauge independent atomic orbital (GIAO) approach is modified. The electronic transition of the molecule was established by applying the time-dependent density functional theory (TD-DFT) approach. It was found that the theoretical band gap was 4 eV, indicating that the molecule is reactive and stable. By examining the charge distribution and electrostatic potential of molecule, a significant data regarding its active area was revealed. Similarly, the electron-hole distribution was detected and the reactive sites were predicted through the electron localized function (ELF) and localized orbital locator (LOL) studies. The molecular docking was also performed to determine the biological behaviour of the molecules against prostate cancer and the inhibition rate and docking score were also calculated.
  • Pyrazole Containing Morpholine Moiety Compound: Bridging Experiment and Theoretical Investigation through Spectroscopy and Quantum Methods with Special Reference to NLO and Molecular Docking Insights
    C. Bavani, Periyasamy Pritha, Govindarajalu Kishore, D. Bhakiaraj, S. Xavier, S. Sebastian
    Asian Journal of Chemistry, 2025
    The current study carefully explores the spectroscopic and molecular structural studies of 4-(4,5-dihydro-3-(4-morpholinophenyl)-1H-pyrazol-5-yl)-N,N-dimethylbenzenamine (DMH). Theoretical calculations were computed at the B3LYP functional and 6-311G(d,p) basis set, which was compared with experimental UV-vis and FT-IR investigations. The donor-acceptor interactions of the DMH molecule were ascertained using the natural bond orbital (NBO). The mode of vibration was identified using the potential energy distribution (PED). An adaptation of the gauge independent atomic orbital (GIAO) method was used to assess the 1H and 13C NMR. The electronic transition of the molecule was confirmed using the time-dependent density functional theory (TD-DFT) approach. All the spectral analyses were compared theoretically and experimentally to bolster the goal of the findings. The theoretical band gaps were also predicted to be 4.26 eV, a vast energy gap suggesting the stability of the compound. In order to investigate the active area, the charge distribution and molecular electrostatic potential of DMH molecule were also investigated. Furthermore, the molecular docking was performed against three different proteins to examine the inhibition rate of the synthesized molecule.
  • Synergistic effects of Bi-metal oxide–graphene oxide nanocomposites in photodegradation applications
    Govindarajalu Kishore, Periyasamy Pritha, S. Xavier, D. Bhakiaraj, Francisxavier Paularokiadoss, Christian A. Celaya, Mohammad Mansoob Khan
    Next Nanotechnology, 2025
    The present study focuses on synthesizing two graphene-based composites, GO/CaO and GO/BaO, for photodegradation applications towards the methylene blue dye. The polycrystalline nature of the composites was determined by the XRD analysis with an average crystalline size of 14.9 nm. Raman analysis and FT-IR spectral analysis were used to determine the interaction between GO and the metal oxides. The optical band gap was evaluated to be 3.2 eV and 4.2 eV, with an absorbance λ max of around 242 nm. The PL analysis confirms the electron mobility within the composites with an emission peak of 694 nm. The elemental composition and chemical state of the composites were evaluated using XPS analysis, providing valid results for the C1s peak at 284 eV, which corresponds to the C-C and C C bonds. The photocatalytic degradation of the dye molecule was investigated by utilizing natural sunlight as the irradiation source to assess the practical applicability of the synthesized composites. The maximum degradation percentage achieved by the GO/CaO was 90 % with a period of 120 min under natural sunlight, showing a promising catalyst with a cost-effective and environmentally friendly composite for real-world wastewater treatment.
  • Sunlight-activated dye degradation of ZnO/CdO-decorated graphene oxide and its antibacterial activity
    Periyasamy Pritha, Govindarajalu Kishore, S. Xavier, Francisxavier Paularokiadoss, D. Bhakiaraj, S. Periandy, Gassoumi Bouzid, Sahbi Ayachi
    Materials Chemistry and Physics, 2024
  • Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study
    Selvaraj Immanuel, Selvaraj Nishalini, S. Manivarman, Francisxavier Paularokiadoss, D. Bhakiaraj, Thayalaraj Christopher Jeyakumar
    Computational and Theoretical Chemistry, 2024
  • Synthesis and characterization of ethyl-6-methyl-2-oxo-4-(3-(2,4,5-trifluorobenzamido)phenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate. A DFT approach
    Chinnappan Adaikalaraj, D. Bhakiaraj, R. Nandini Asha, T. Antony Sandosh, S. Manivarman, et al.
    Vietnam Journal of Chemistry, 2022
    Abstract This study details the synthesis and spectrum analysis of ethyl‐6‐methyl‐2‐oxo‐4‐(3‐(2,4,5‐trifluorobenzamido)phenyl)‐1,2,3,4‐tetrahydropyrimidine‐5‐carboxylate (TFPPC). Hydrogen bonding between the carboxylate side chain and the dihydropyrimidine ring bearing the methyl group is caused via the C30–H31–O22 interaction. 2.475 and 2.236 are the intramolecular hydrogen bonds in these two O22H31 and O38H15 molecules, respectively. We were able to establish the optical characteristics of this unique (TFPPC) molecule using the polar relationship, which was utilized to forecast the change in hyperpolarizability. To study the optical band gap between valence and conduction bands and the electrostatic potential of the molecule, DFT simulations were used. The docking experiments were performed to theoretically assess the antibacterial capabilities of the chemical. Staphylococcus aureus is more efficient against Bacillus subtilis in terms of antibacterial activity. Feature drug development may take into account the compound's drug‐like properties. Toxicological predictions show that the molecule is less harmful, and its in‐silico properties are significant.
  • A Facile Catalytic One-Pot Synthesis of Benzimidazole and Benzothiazole Compounds using Amberlite IRA 400-Cl Resin as Green Catalyst
    S. David Amalraj, G. Harichandran, D. Bhakiaraj, A. Amalorpavadoss
    Asian Journal of Chemistry, 2022
    A series of pharmaceutically valuable functionalized fused heteroaromatic compounds such as benzimidazoles and benzothiazoles have been synthesized via catalytic cyclocondensation between 1,2-phenylenediamine or 2-aminothiophenol and aryl aldehydes at ambient conditions. The Amberlite IRA400-Cl resin have been proved to be an efficient green catalyst in this protocol. The salient features of this method are the mild condition, easy work-up, an excellent yield of product, green catalyst and reusability of the catalyst.
  • Group 13 monohalides [AX (A = B, Al, Ga and In; X = Halogens)] as alternative ligands for carbonyl in organometallics: Electronic structure and bonding analysis
    Francisxavier Paularokiadoss, Thayalaraj Christopher Jeyakumar, Renjith Thomas, Alagan Sekar, D. Bhakiaraj
    Computational and Theoretical Chemistry, 2022
  • Synthesis, spectral analysis, antimicrobial evaluation and molecular docking studies of some novel 3, 5-dichloro-2, 6-diarylpiperidin-4-ones
    Der Pharma Chemica, 2014
  • Iodine impregnated nano neutral alumina as an efficient catalyst for one pot green synthesis of curcumin analogues by microwave irradiation
    S. Elavarasan, D. Bhakiaraj, B. Chellakili, T. Elavarasan, M. Gopalakrishnan
    Letters in Organic Chemistry, 2014
  • An efficient green procedure for synthesis of some fluorinated curcumin analogues catalyzed by calcium oxide under microwave irradiation and its antibacterial evaluation
    S. Elavarasan, D. Bhakiaraj, T. Elavarasan, M. Gopalakrishnan
    Journal of Chemistry, 2013
  • In vitro anticandidal evaluation of novel highly functionalized bis cyclohexenone ethyl carboxylates
    European Review for Medical and Pharmacological Sciences, 2013
  • One pot synthesis, structural and spectral analysis of some symmetrical curcumin analogues catalyzed by calcium oxide under microwave irradiation
    S. Elavarasan, D. Bhakiaraj, B. Chellakili, T. Elavarasan, M. Gopalakrishnan
    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2012