Author
Thayalaraj Christopher Jeyakumar
Other affiliations: Pondicherry University, American College, Madurai
Bio: Thayalaraj Christopher Jeyakumar is an academic researcher from The American College of Financial Services. The author has contributed to research in topics: Natural bond orbital & Chemistry. The author has an hindex of 4, co-authored 9 publications receiving 26 citations. Previous affiliations of Thayalaraj Christopher Jeyakumar include Pondicherry University & American College, Madurai.
Papers
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TL;DR: The result shows that synthesized compounds have good radical scavenging activity against DPPH radical and antimicrobial activities of synthesized ligand and its complexes have been tested against selected bacterial and fungal species.
Abstract: Copper(II) and zinc(II) complexes of the type [ML(AcO)2.H2O] were synthesized from bidentate-morpholine based Schiff base ligand (L - morpholinopropylimino)methyl)-6-methoxyphenol). The prepared li...
15 citations
TL;DR: In this paper, a DFT study carried out on the diatomic ligand of InX coordinated with metal carbonyls was carried out using B3LYP, CAM-B3lyP, M06-2X level of theories with the basis sets 6-31G*, 6-311G*, LANL2DZ, and SDD.
Abstract: A DFT study carried out on the diatomic ligand of InX coordinated with metal carbonyls [TM(InX)(CO)3] (TM = Ni, Pd, and Pt) using B3LYP, CAM-B3LYP, M06-2X level of theories with the basis sets 6-31G*, 6-311G**, LANL2DZ, and SDD. The NBO analysis confirms the π bonding contribution is lesser than that of σ (sigma) bonding contribution in TM–InX bond and it emphasizes the greater contribution by the indium atom. The orbital interactions occur between indium and the transition metal (TM) via σ donation TM ← InX. The WBI analysis acknowledges that the TM = InX bonds are stronger than the TM–CO bonds. The energy gap between the HOMO–LUMO is predicted by FMO analysis. The EDA analysis confirms that the ΔEelstat (electrostatic interaction) is more than that of ΔEorb (covalent bonding) of the complexes.
12 citations
TL;DR: In this paper, the transition metal carbonyls with terminal haloborylene ligands [M(CO)3(BX)] (M = Ni, Pd, and Pt; X = F, Cl, Br, and I) have been studied by DFT calculations using B3LYP level theory.
9 citations
TL;DR: In this article , a theoretical investigation of 32 Fe(CO)4(A-X) complexes is presented, and a variety of methods are used to investigate the nature of the ligand-metal bond, including atomic partial charge, FMO, WBI, and bond order.
9 citations
TL;DR: In this paper, a biologically active Cu(II) complex was synthesized from pyrimidine based Schiff base ligand 4-choloro-2-(((4,6-dimethoxypyrimidin-2yl)imino)methyl)phenol.
8 citations
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TL;DR: In this paper, a new platinum Schiff base complex, [C17H28N4OPt]Cl2 (1) was prepared from the condensation of a polyamine containing piperazine moiety, (1,4-bis(3-aminopropyl)piperazine) and 2-hydroxy-benzaldehyde (H2L), in the presence of Pt2+ ion and examined by mass, FT-IR, elemental analysis 1H NMR and 13C NMR.
18 citations
TL;DR: In this paper, a novel water-like palladium(II) complex, [Pd(phen)(proli-dtc)]NO3 (phen = 1,10-phenanthroline and proli -dtc = pyrrolinedithiocarbamate), has been prepared.
16 citations
16 citations
TL;DR: In this article, three aminobenzoate derivatives, benzocaine (B1), butamben (B2), and n-pentyl 4-aminobenzzoate (B3), were analyzed for structural, nonlinear optical, electronic and biological properties.
14 citations
TL;DR: In this paper, a DFT study carried out on the diatomic ligand of InX coordinated with metal carbonyls was carried out using B3LYP, CAM-B3lyP, M06-2X level of theories with the basis sets 6-31G*, 6-311G*, LANL2DZ, and SDD.
Abstract: A DFT study carried out on the diatomic ligand of InX coordinated with metal carbonyls [TM(InX)(CO)3] (TM = Ni, Pd, and Pt) using B3LYP, CAM-B3LYP, M06-2X level of theories with the basis sets 6-31G*, 6-311G**, LANL2DZ, and SDD. The NBO analysis confirms the π bonding contribution is lesser than that of σ (sigma) bonding contribution in TM–InX bond and it emphasizes the greater contribution by the indium atom. The orbital interactions occur between indium and the transition metal (TM) via σ donation TM ← InX. The WBI analysis acknowledges that the TM = InX bonds are stronger than the TM–CO bonds. The energy gap between the HOMO–LUMO is predicted by FMO analysis. The EDA analysis confirms that the ΔEelstat (electrostatic interaction) is more than that of ΔEorb (covalent bonding) of the complexes.
12 citations