Versatile formation of Ru(II) hydrazone complexes: Structure, theoretical studies and catalytic activity in α-alkylation

Murugan, Kaliyappan; Vijayapritha, Subbarayan; Kavitha, V.; Viswanathamurthi, Periasamy

doi:10.1016/j.poly.2020.114737

Cited by 10 publications

(4 citation statements)

References 86 publications

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“…Fingerprint graphs were obtained for complexes (1-3) and are shown in the Supplementary Materials (Figures S2-S4) and summarized in Figure 7. The results indicate that the greatest contributions of the interactions were for H The shape index surface, which is also used to evaluate the topology of the surface from intermolecular interactions, is useful to identify interactions of the π•••π stacking interactions, where a set of bumps and hollows, such as red and blue triangles on the surface, indicate that π packing occurs between rings of two molecules [15,39,41,42]. The shape index surfaces indicate the presence of π•••π interactions between the PPh3 rings to complex (2), with a distance of 3.691 Å between the centroids, and between dithiocarbazate rings to complex (3), with a distance of 3.712 Å between the centroids.…”

Section: Hirshfeld Surfacementioning

confidence: 99%

Structural Design, Anticancer Evaluation, and Molecular Docking of Newly Synthesized Ni(II) Complexes with ONS-Donor Dithiocarbazate Ligands

Gatto,

Cavalcante,

Lima

et al. 2024

Molecules

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The current article reports the investigation of three new Ni(II) complexes with ONS-donor dithiocarbazate ligands: [Ni(L1)PPh3] (1), [Ni(L2)PPh3] (2), and [Ni(L2)Py] (3). Single-crystal X-ray analyses revealed mononuclear complexes with a distorted square planar geometry and the metal centers coordinated with a doubly deprotonated dithiocarbazate ligand and coligand pyridine or triphenylphosphine. The non-covalent interactions were investigated by the Hirshfeld surface and the results revealed that the strongest interactions were π⋅⋅⋅π stacking interactions and non-classical hydrogen bonds C–H···H and C–H···N. Physicochemical and spectroscopic methods indicate the same structures in the solid state and solution. The toxicity effects of the free ligands and Ni(II) complexes were tested on the human breast cancer cell line MCF-7 and non-malignant breast epithelial cell line MCF-10A. The half-maximal inhibitory concentration (IC50) values, indicating that the compounds were potent in inhibiting cell growth, were obtained for both cell lines at three distinct time points. While inhibitory effects were evident in both malignant and non-malignant cells, all three complexes demonstrated lower IC50 values for malignant breast cell lines than their non-malignant counterparts, suggesting a stronger impact on cancerous cell lines. Furthermore, molecular docking studies were performed showing the complex (2) as a promising candidate for further therapeutic exploration.

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Section: Hirshfeld Surfacementioning

confidence: 99%

Structural Design, Anticancer Evaluation, and Molecular Docking of Newly Synthesized Ni(II) Complexes with ONS-Donor Dithiocarbazate Ligands

Gatto,

Cavalcante,

Lima

et al. 2024

Molecules

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“…These tautomeric forms offer these molecules the possibility of coordinating in the neutral mode [12], in monoanionic mode [13], or dianionic mode [10,14]. These complexes often exhibit important properties for industries such as magnetism [15], luminescence [16], catalysis [17], and optics [18]. These metal transition coordination compounds obtained with hydrazone ligands are also studied because of their broad profile in the pharmacological field, with antitumor [19], antimicrobial [20,21] and anti-tuberculosis [22] potential.…”

Section: Introductionmentioning

confidence: 99%

Crystal structures of bis-{N-[1-(pyridin-2-yl-κN)ethylidene]nicotine hydrazide-κ2N’,O}cobalt(II)bis(perchlorate) dihydrate and bis-{N'-[1-(pyridin-2-yl-κN)ethylidene]nicotinohydrazide-κ2N',O}copper(II) perchlorate

et al. 2021

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Complexes of Co(II), [Co(C26H24N8O2)]·(ClO4)2·(H2O)2 (1), and Cu(II), [Cu(C26H23N8O2)]·(ClO4) (2), have been synthesized. The prepared two compounds were characterized by elemental analysis, infrared and their structures were determined by single-crystal X-ray diffraction. The compound 1 crystallizes in the triclinic space group P-1 with the following unit cell parameters: a = 8.880 (5) Å, b = 10.529 (5) Å, c = 18.430 (5) Å, α = 99.407 (5)°, β = 102.174 (5)°, γ = 100.652 (5)°, V = 1618.2 (13) Å3, Z = 2, T = 293(2), μ(MoKα) = 0.77 mm-1, Dcalc = 1.582 g/cm3, 16135 reflections measured (5.050° ≤ 2q ≤ 59.152°), 7648 unique, Rint = 0.034 which were used in all calculations. The final R1 was 0.066 (I ≥ 2σ(I)) and wR2 was 0.22 (all data). The compound 2 crystallizes in the monoclinic space group P21/c with the following unit cell parameters : a = 11.652 (5) Å, b = 16.540 (5) Å, c = 14.512 (5) Å, β = 93.495 (5)°, V = 2791.6 (18) Å3, Z = 4, T = 293(2), μ(MoKα) = 1.05 mm-1, Dcalc = 1.768 g/cm3, 15592 reflections measured (5.624° ≤ 2θ ≤ 58.804°), 6630 unique, Rint = 0.025 which were used in all calculations. The final R1 was 0.050 (I ≥ 2σ(I)) and wR2 was 0.144 (all data). In both complexes, the ligand acts in a tridentate fashion. In the structure of the mononuclear complex 1, the Co(II) cation is coordinated by two ligand molecules. The basal plane around the Co(II) cation is occupied by two pyridine nitrogen atoms and two carbonyl oxygen atoms. Two imino nitrogen atoms occupy the apical positions of the distorted square-pyramidal geometry. The mononuclear 2 consists of a Cu(II) coordinated by one ligand and one monodeprotonated ligand molecule. The metal center lies in a distorted square bipyramidal environment. The basal plane around the Cu(II) is occupied by two pyridine nitrogen atoms and two carbonyl oxygen atoms, the apical position being occupied by the two imino nitrogen atoms.

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“…The applications towards olefin metathesis and many other catalytic aspects show the industrial importance of such chemicals [4]. The photodynamic role and antimicrobial potential of Ru-compounds are indications of biomedicinal significance [5,6]. The selection of other co-ligands other than CO for metal complexation is always made based on the relevance with applied interest.…”

Section: Introductionmentioning

confidence: 99%

Formulation, Molecular Charge Topography, and Nosocomial Anti-Infectious Potential of Ruthenium Carbonyl Complex of N-o-Hydroxyacetophenone-Ethylenediamine-N′-o-Vanillin

Mir¹,

Jain²,

Maurya³

2021

J Trans Met Compl

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Nosocomial infections are ranked as the second-largest infections. E. coli is the primary causative agent of this dreadful infection. To develop effective antibiotic substances against hospitalacquired infections, herein a novel carbon monoxide tagged Ru(II) complex of N-o-hydroxyacetophenone-ethylenediamine-N -o-vanillin is reported as an effective antimicrobial agent of its form. In addition to molecular structure elucidation, an explanation has been made about the related charge topography concerning the biological effect. The formulation of the complex based on hyphenated experimentaltheoretical evaluation suggests an octahedral structure. Density functional study was carried out confined to the formalism as B3LYP functional/LanL2DZ basis set for Ru atom and 6-31 g(d,p) for the rest of the atoms. The stable form of geometry and other electron density plots are the prominent inclusions discussed in this work. The primary characterization techniques that have been used for the formulation include elemental analysis, mass spectrometry, nuclear magnetic resonance (C and H), UV-Vis, and FT-IR. The experimentally observed data was validated with theoretical/computational outputs. Both the experimental and theoretical results sound in excellent agreement when compared at each step of the characterization. A suitable trans-octahedral geometry has been suggested for the complex. From the antimicrobial actions against nosocomial E. coli, an MIC value of 30 μM was obtained for the selected compound and hence can be assumed as a standard novel antibiotic substance against nosocomial infections. The respective microbial study has been discussed, keeping in view the microbial growth study, the qualitative and quantitative analysis to add fascination to the work being reported.

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Versatile formation of Ru(II) hydrazone complexes: Structure, theoretical studies and catalytic activity in α-alkylation

Cited by 10 publications

References 86 publications

Structural Design, Anticancer Evaluation, and Molecular Docking of Newly Synthesized Ni(II) Complexes with ONS-Donor Dithiocarbazate Ligands

Structural Design, Anticancer Evaluation, and Molecular Docking of Newly Synthesized Ni(II) Complexes with ONS-Donor Dithiocarbazate Ligands

Crystal structures of bis-{N-[1-(pyridin-2-yl-κN)ethylidene]nicotine hydrazide-κ2N’,O}cobalt(II)bis(perchlorate) dihydrate and bis-{N'-[1-(pyridin-2-yl-κN)ethylidene]nicotinohydrazide-κ2N',O}copper(II) perchlorate

Formulation, Molecular Charge Topography, and Nosocomial Anti-Infectious Potential of Ruthenium Carbonyl Complex of N-o-Hydroxyacetophenone-Ethylenediamine-N′-o-Vanillin

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