D. BHAKIARAJ

EDUCATION

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

RESEARCH INTERESTS

SYNTHETIC ORGANIC CHEMISTRY, MEDICINAL CHEMISTRY, PHYTOCHEMISTRY

Scopus Publications

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, and S. Periandy
Elsevier BV



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, and S. Sebastian
Asian Journal of Chemistry
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.


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, and Sahbi Ayachi
Elsevier BV



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, and Thayalaraj Christopher Jeyakumar
Elsevier BV



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




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, and A. Amalorpavadoss
Asian Journal of Chemistry
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, and D. Bhakiaraj
Elsevier BV



Synthesis, spectral analysis, antimicrobial evaluation and molecular docking studies of some novel 3, 5-dichloro-2, 6-diarylpiperidin-4-ones




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, and M. Gopalakrishnan
Bentham Science Publishers Ltd.



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, and M. Gopalakrishnan
Hindawi Limited
A series of fluorine substituted curcumin analogues have been synthesized in a cheaper and greener method using calcium oxide as catalyst under microwave irradiation. All the synthesized compounds have been characterized by FT-IR, MS, elemental analysis, and1H and13C NMR spectroscopic techniques and screened for antibacterial activities againstStaphylococcus aureus,β-Heamolytic streptococcus,Shigella flexneri,Vibrio cholerae,Pseudomonas aeruginosa, andKlebsiella pneumonia. All the synthesized compounds are showing good zone of inhibition against the tested bacterial strains.


In vitro anticandidal evaluation of novel highly functionalized bis cyclohexenone ethyl carboxylates




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, and M. Gopalakrishnan
Elsevier BV
A series of sixteen number of curcumin analogues have been synthesized under microwave irradiation using calcium oxide as a catalyst. The synthesized compounds have been characterized using FT-IR, MS, elemental analysis, (1)H and (13)C NMR spectroscopic techniques. The UV-Vis absorption studies for these compounds have been studied in order to provide the electronic transitions taking place in the molecule. When compared to the curcumin ((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one), the absorption maxima, λ(max) for all the synthesized curcumin analogues with a variety of substituents gets blue shifted i.e., hypsochromic shift was observed. This shift may be assigned to the change of dipole moment within the solvated molecule. Theoretical calculations regarding the optimization of the synthesized molecules, electronic properties like highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and mapped electron density surface diagrams were done. The geometrical energy, dipole moments and heat of formation values have also been calculated using the ArgusLab package by AM1 semi-empirical method.