Author
Francisxavier Paularokiadoss
Other affiliations: Nehru Memorial College, Sullia
Bio: Francisxavier Paularokiadoss is an academic researcher from Saint Joseph's College. The author has contributed to research in topics: Natural bond orbital & Transition metal. The author has an hindex of 3, co-authored 6 publications receiving 17 citations. Previous affiliations of Francisxavier Paularokiadoss include Nehru Memorial College, Sullia.
Papers
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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, the reaction and electronic structural analysis of transition metal carbonyls [TM(CO)3] and corresponding gallylene complexes (CO(3TM(GaX)] were investigated theoretically at the DFT/B3LYP/6-31G*/LANL2DZ level of theory.
8 citations
TL;DR: In this paper, the reaction, electronic, molecular structures and bonding analysis of the haloalumylene substituted carbonyl complexes of the transition metal [TM(CO)3(AlX)] were investigated at DFT/B3LYP/LANL2DZ/6-31G* level of theories.
Abstract: The reaction, electronic, molecular structures and bonding analysis of the haloalumylene substituted carbonyl complexes of the transition metal [TM(CO)3(AlX)] (TM = Group 10 metals; X = Halogens) were investigated at DFT/B3LYP/LANL2DZ/6-31G* level of theories. The charge distribution, orbital interaction between the transition metal (M) aluminium atom were analysed by NBO calculations. Energy dissociation analysis of the metal fragment and the haloalumylene fragment was studied. The feasibility of [TM(CO)3(AlX)] complexes were studied through five members coordinated transition state (TS).
4 citations
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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
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, the reaction and electronic structural analysis of transition metal carbonyls [TM(CO)3] and corresponding gallylene complexes (CO(3TM(GaX)] were investigated theoretically at the DFT/B3LYP/6-31G*/LANL2DZ level of theory.
8 citations
TL;DR: In this article, a green grinding-based catalyst free Knoevenagel condensation of aldehydes/ketones and malononitrile for the rapid preparation of twelve different derivatives (C1-C12) is proposed.
6 citations