Experimental and theoretical investigation of a new non-symmetric salamo-like ligand and its tri-nuclear Zn(II) and Ni(II) complexes

Huang, Ying; Li, Xun; Li, Wen-Da; Dong, Wen‐Kui

doi:10.1016/j.ica.2022.121303

Cited by 71 publications

(6 citation statements)

References 61 publications

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“…The benzene rings, Cg(6) [C(15)–C(16)–C(17)–C(18)–C(19)–C(20)] and Cg(7) [C(26)–C(27)–C(28)–C(29)–C(30)–C(31)], underdo strong face-to-face intermolecular π···π stacking interaction with symmetry-related (1 – x , 1 – y , 1 – z ), These interactions have been shown in Figure d. Figure shows the 3D structures of complexes 1–4 through various interaction forces to enhance the stabilities of the complexes …”

Section: Resultsmentioning

confidence: 98%

“…Figure 8c Figure 9 shows the 3D structures of complexes 1−4 through various interaction forces to enhance the stabilities of the complexes. 44 In order to clearly understand the environment around the crystal structure, we used visualization for electronic and structural analysis (Vesta) software to give the free regions in the molecular dynamics simulation system.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

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Coordination-Driven Salamo-Salen-Salamo-Type Multinuclear Transition Metal(II) Complexes: Synthesis, Structure, Luminescence, Transformation of Configuration, and Nuclearity Induced by the Acetylacetone Anion

Yan

et al. 2023

Inorg. Chem.

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A flexible polydentate Salamo-Salen-Salamo hybrid ligand H 4 L was designed and synthesized, which has rich pockets (salamo and salen pockets) so that it may have fascinating coordination patterns with transition metal(II) ions. Four multinuclear transition metal(II) complexes, novel butterflyshaped homotetranuclear 4), have been synthesized and characterized by single-crystal X-ray diffraction. The effects of different anions [OAc − and (O 2 C 5 H 7 ) 2− ] on the complexation behavior of H 4 L with transition metal(II) ions were studied by UV−vis spectrophotometry. The fluorescent properties of the four complexes were studied with zebrafish, which are expected to be a potential light-emitting material. Ultimately, interaction region indicator (IRI) valuations, Hirshfeld surface analyses, density functional theory (DFT & TD-DFT), electrostatic potential analyses (ESP), and simulations were carried out to further demonstrate the weak interactions and electronic properties of the free ligand and its four complexes.

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Section: Resultsmentioning

confidence: 98%

Section: ■ Experimental Sectionmentioning

confidence: 99%

Coordination-Driven Salamo-Salen-Salamo-Type Multinuclear Transition Metal(II) Complexes: Synthesis, Structure, Luminescence, Transformation of Configuration, and Nuclearity Induced by the Acetylacetone Anion

Yan

et al. 2023

Inorg. Chem.

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“…These dark red areas correspond to N-H and O-H hydrogen bonds and were observed in the two complexes as short contacts (Figure 4). [53,54] The light red spots on the HS are the reflection of relatively weak C-H … O bonding in the crystal packing. HS plot over shape index reflects the absence of triangular-shaped red region in both complexes that corresponds to π … π stacking interactions.…”

Section: Hs Analysismentioning

confidence: 99%

Mixed ligand approach for novel hydrazide copper(II) complexes: Structural aspects, theoretical investigation and their biological evaluation

Richa

Kiran

Kushwaha

et al. 2023

Applied Organom Chemis

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In this paper, two novel Cu(II) complexes [CuL(S-1-amino-2-propanol)] (R1) and [CuL(S-2-amino-1-propanol)] (R2) have been synthesized and characterized using Fourier transform infrared (FT-IR), thermogravimetric analysis (TGA), high-resolution mass spectrometry (HR-MS), scanning electron microscopy (SEM) and single crystal X-ray diffraction (SCXRD) technique.The single-crystal XRD analyses show that compounds R1 and R2 crystallized in triclinic and monoclinic crystal systems with P-1 and P2 1 space groups, respectively. The τ5 parameter values of R1 and R2 confirmed distorted square pyramidal geometry around Cu(II) centre. The compounds R1 and R2 possess 2D polymeric chains with (4,4)IIIa and 2C1 topology, respectively. The non-covalent interactions and electrostatic properties were investigated using Hirshfeld surface analysis and density functional theory (DFT). DFT calculations revealed higher stability of R1 over R2. The presence of strong hyper conjugative interactions in carbon-carbon and carbonnitrogen bonds has been confirmed by natural bond orbital (NBO) analysis. Time-dependent (TD)-DFT calculations were also performed to determine the excited state properties. Based on theoretical calculations, the simulated spectra showed absorption maxima at 506 and 743 nm for both complexes. Antimicrobial assays revealed that R1 is significantly antimicrobial against Pseudomonas aeruginosa at 512 and 256 μg/mL for Staphylococcus aureus, correspondingly. Serum binding studies of R1 confirm the existence of instinctive bonding interactions due to negative values on account of ΔG, ΔS and ΔH obtained from thermodynamics studies. In silico molecular dynamics and docking approaches have been used to validate the experimental findings of anti-microbial assay and serum binding studies. A high dock score for R1 over R2 revealed the high binding energy of the former with bacterial protein. It was found that the protein-ligand complex remained stable throughout the dynamic simulation process, and substantial interactions between R1 and bovine serum albumin were observed.

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“…Recently, the DFT method has been frequently used to provide a deep understanding of the electronic structure of metal-organic coordination complexes. [51][52][53][54] The optimized structures of Zn(II) and Ni(II) complexes are presented in Figure 3. The selected theoretical bond lengths are also provided in Table 2 as compared with experimental data.…”

Section: Structural Characterization Of Zn(ii) and Ni(ii) Complexesmentioning

confidence: 99%

“…The bond lengths between the central metal ion and donor N/O atoms are consistent with the previously reported results for similar complexes. [51][52][53][54] The two axial bonds in an octahedral complex may be shorter or longer than the two equatorial bonds, and these experimental and theoretical findings are strong markers of Jahn-Teller distortion. 9,31,33 In both complexes, an elongation is detected at two axial O4-Zn1 and O4-Ni1 bonds.…”

Section: Structural Characterization Of Zn(ii) and Ni(ii) Complexesmentioning

confidence: 99%

The static and frequency‐dependent second‐ and third‐order nonlinear optical properties of Zn(II) and Ni(II) complexes of 4‐methoxypyridine‐2‐carboxylic acid: A detailed experimental and theoretical study

Tamer

Dege

Avcı

et al. 2023

Applied Organom Chemis

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Novel Zn(II) and Ni(II) complexes, [Zn(MeOPic)2(H2O)2] and [Ni(MeOPic)2(H2O)2] (MeOHPic = 4‐methoxypyridine‐2‐carboxylic acid [4meOHPic]), have been prepared and characterized by X‐ray diffraction (XRD), Fourier transform infrared (FTIR), and ultraviolet–visible (UV–Vis) techniques. Crystal structure analysis demonstrated that the 4meOHPic ligand is coordinated as a two‐dentate ligand through N and O atoms to central metal ions, and both of the complexes have distorted octahedral coordination geometry. The DFT‐B3LYP/6‐311++G(d,p)/LanL2DZ level was executed to perform DFT calculations for the Zn(II) complex with singlet spin state and the Ni(II) complex with triplet spin state. The UV–Vis electronic absorption spectra and natural bonding orbital (NBO) analyses also demonstrated that ligand–ligand and metal–ligand charge transfer interactions occur in Zn(II) and Ni(II) complexes. However, static and frequency‐dependent first‐order hyperpolarizability (β) parameters were found to be low because of the centrosymmetric crystal structures. As for the second‐order hyperpolarizabilities, the quadratic electro‐optical Kerr effect γ (−ω;ω,0,0) and electric field induced second harmonic generation γ (−2ω;ω,ω,0) parameters were calculated as 13.04 × 10−36 and 2258.9 × 10−36 esu for Ni(II) complex. Accordingly, it was demonstrated that Ni(II) complex is a potential candidate for third‐order nonlinear optical (NLO) materials.

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Experimental and theoretical investigation of a new non-symmetric salamo-like ligand and its tri-nuclear Zn(II) and Ni(II) complexes

Cited by 71 publications

References 61 publications

Coordination-Driven Salamo-Salen-Salamo-Type Multinuclear Transition Metal(II) Complexes: Synthesis, Structure, Luminescence, Transformation of Configuration, and Nuclearity Induced by the Acetylacetone Anion

Coordination-Driven Salamo-Salen-Salamo-Type Multinuclear Transition Metal(II) Complexes: Synthesis, Structure, Luminescence, Transformation of Configuration, and Nuclearity Induced by the Acetylacetone Anion

Mixed ligand approach for novel hydrazide copper(II) complexes: Structural aspects, theoretical investigation and their biological evaluation

The static and frequency‐dependent second‐ and third‐order nonlinear optical properties of Zn(II) and Ni(II) complexes of 4‐methoxypyridine‐2‐carboxylic acid: A detailed experimental and theoretical study

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