Structure, electronic properties, and NBO and TD-DFT analyses of nickel(II), zinc(II), and palladium(II) complexes based on Schiff-base ligands

Guelai, Amina; Brahim, Houari; Guendouzi, Abdelkrim; Boumediene, Mostefa; Brahim, Sefia

doi:10.1007/s00894-018-3839-9

Cited by 13 publications

(5 citation statements)

References 34 publications

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“…According to the method used in calculating the atomic charge, the sulfur atom S1 has a higher negative charge than the nitrogen N1 atom in the free ligand. This result indicates that sulfur S1 is more reactive to metallic attack than nitrogen N1, which is consistent with X-ray results indicating that the dithizone ligand is firmly coordinated to the metal ion via the sulfur atom [26].…”

Section: Nbo Atomic Chargessupporting

confidence: 88%

Novel palladium(II) complex derived from mixed ligands of dithizone and triphenylphosphine synthesis, characterization, crystal structure, and DFT study

Mohamad¹,

Ali²,

Gerber³

et al. 2022

Bull. Chem. Soc. Eth.

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ABSTRACT. A novel distorted square-planar palladium(II) complex of the type [Pd(Hdz)(PPh3)Cl], where (Hdz = dithizone mono deprotonate and PPh3 = triphenylphosphine), was synthesized in dichloromethane reactions between PdCl2 and a mixture of Hdz and PPh3. The new Pd(II) complex has been identified by FT-IR, electronic spectra, DFT calculations, molar conductivity, and single-crystal X-ray diffraction. An X-ray diffraction study revealed the structure of this complex, indicating distorted square planar coordination geometry around the Pd(II) ion by N, S, P, and Cl donor atoms. XRD analysis has also shown that the Pd(II) complex contains one five-membered ring formed by the coordination of the Hdz ligand through the nitrogen and sulfur atoms to the palladium metal center. To comprehend the strength of nucleophilic and electrophilic attack between the ligands and metal ions, the natural bond orbital (NBO) was used. Finally, density functional theory (DFT) was used to show the molecular reactivity and stability of the ligands and palladium complex. KEY WORDS: Palladium(II), Dithizone mono deprotonated, Distorted square planar geometry, NBO analysis, DFT calculations Bull. Chem. Soc. Ethiop. 2022, 36(3), 617-626. \ DOI: https://dx.doi.org/10.4314/bcse.v36i3.11

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Section: Nbo Atomic Chargessupporting

confidence: 88%

Novel palladium(II) complex derived from mixed ligands of dithizone and triphenylphosphine synthesis, characterization, crystal structure, and DFT study

Mohamad¹,

Ali²,

Gerber³

et al. 2022

Bull. Chem. Soc. Eth.

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“…As per the literature, Zn is the second most abundant element having various biological effects in the human body after iron. In the last decades, the Zn derived Schiff bases are extensively investigated in the field of enzyme regulation, DNA interaction, neuronal signal transmission, protein, Lewis's activation, gene expression and nucleophiles [6–8] . Shiva Krishnaloke et al.…”

Section: Introductionmentioning

confidence: 99%

“…In the last decades, the Zn derived Schiff bases are extensively investigated in the field of enzyme regulation, DNA interaction, neuronal signal transmission, protein, Lewis's activation, gene expression and nucleophiles. [6][7][8] Shiva Krishnaloke et al synthesized Zn diiminodipyrromethane Schiff bases complexes for in vitro cytotoxicity and antibacterial activities using cancer cells. [9] Ajmeera Ramesh et al has reported biological activity of Schiff bases of 4aminoantipyrine with copper(II), zinc(II), nickel(II), and cobalt(II) metals.…”

Section: Introductionmentioning

confidence: 99%

Supramolecular Arrangement and DFT analysis of Zinc(II) Schiff Bases: An Insight towards the Influence of Compartmental Ligands on Binding Interaction with Protein

et al. 2022

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We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R = methyl/tertbutyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [ZnÀ Me] (R = Me) stabilises the ligand with the highest FMO energy gap (ΔE = 4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [ZnÀ Cl] (R = Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot + identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG = À 7.3 kcal mol À 1 .

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“…Platinum (II) and iridium (III) complexes containing 2-phenylpyridyl (ppy) have been widely investigated due to their high luminescence efficiencies and stability [10,11]. To improve luminescence quantum yield of theses complexes, scientists have focused their studies on replacing phenyl and/or pyridine of ppy by another aromatic group (such as thiophene, picolinate, and Schiff base) [12][13][14][15] or by introducing electron donating and/or withdrawing groups at different site in ppy ligand [16][17][18]. Also, combination of C^N type ligands with acac ligand has also been considered to modify the optical properties of platinum complexes, notably the character of the lowest excited states to obtain better luminescence efficiency and tunable emission color [19][20][21].…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation on orange-emitting cyclometalated platinum (II) complexes containing organosilyl/organocarbon-substituted 2-(2-thienyl)pyridine ligands

Mezouar

Brahim

2022

Photochem Photobiol Sci

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This paper presents a theoretical investigation of structural, optical, and phosphorescence properties of four cyclometalated Pt(II) complexes containing substituted 2-(2-thienyl)pyridine ligands using DFT and TD-DFT methods. Geometrical parameters of ground states were calculated and compared with available experimental data. Electronic absorptions were studied and assigned in terms of natural transition orbitals. Phosphorescence spectra have been simulated with adiabatic Hessian and adiabatic shift approaches according to the Franck-Condon approximation. Theoretical and experimental results agree and show that the four complexes exhibit two intense bands in orange region. Main normal modes involved in phosphorescence bands were analyzed and assigned.

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Structure, electronic properties, and NBO and TD-DFT analyses of nickel(II), zinc(II), and palladium(II) complexes based on Schiff-base ligands

Cited by 13 publications

References 34 publications

Novel palladium(II) complex derived from mixed ligands of dithizone and triphenylphosphine synthesis, characterization, crystal structure, and DFT study

Novel palladium(II) complex derived from mixed ligands of dithizone and triphenylphosphine synthesis, characterization, crystal structure, and DFT study

Supramolecular Arrangement and DFT analysis of Zinc(II) Schiff Bases: An Insight towards the Influence of Compartmental Ligands on Binding Interaction with Protein

Theoretical investigation on orange-emitting cyclometalated platinum (II) complexes containing organosilyl/organocarbon-substituted 2-(2-thienyl)pyridine ligands

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