Theoretical spectroscopic study of seven zinc(II) complex with macrocyclic Schiff-base ligand

Sayın, Koray; Kariper, Sultan Erkan; Sayın, Tuba Alagöz; Karakaş, Duran

doi:10.1016/j.saa.2014.05.097

Cited by 31 publications

(14 citation statements)

References 42 publications

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“…The calculated geometry and spectra were in agreement with the corresponding determined experimental values. [45][46][47][48] The solvent effect is included through the density-based SMD continuum solvent model [49] for cyclopentanone given its similarity with 1m2p. The 1m2p experimentally determined dielectric constant is included along the continuum solvent model simulations ( = 33, at 298 K [50] ).…”

Section: Theoretical Detailsmentioning

confidence: 99%

From 3D to 2D Transition Metal Nitroprussides by Selective Rupture of Axial Bonds

Ávila

Osiry

Plasencia

et al. 2019

Chemistry A European J

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1-methyl-2-pyrrolidone( 1m2p)i sasolvent with proven abilitiesf or 2D-solid exfoliation due to its extremely high surface tension. In principle, such af eature could be used also to induce the selectiveb reaking of certain bonds in solids to obtain new materials. Such ah ypothesis is demonstrated in this study for transition metal nitroprussides, where 2D solids are obtained from 3D frameworks by selective rupture of axial bonds. This contribution discusses the mechanism involved in such molecular manufacture. The crystal structuref or the formed 2D solids was solved and refined from XRD powder patterns recordedu sing synchrotron radiation.M çssbauer,I Ra nd Ramans pectrap rovided fine details on the electronic structure of the resulting new series of layered materials. The experimental information was complemented with calculations for the molecule configuration in its non-activated and activated forms. In the obtained 2D solids,n eighboring layers of about 1nmo ft hickness remain separated by activated1 m2p molecules. The interaction betweenn eighboring layers is of ap hysicaln ature, withoutt he presence of ac hemical bond between them,a sc orresponds to a2Dm aterial.For 1m2p: n(C =O) = 1688 cm À1 and n(NÀC CH3 ) = 1402 cm À1 ;[ a] Ta ken from Raman spectrum.

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Section: Theoretical Detailsmentioning

confidence: 99%

From 3D to 2D Transition Metal Nitroprussides by Selective Rupture of Axial Bonds

Ávila

Osiry

Plasencia

et al. 2019

Chemistry A European J

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“…Quantum chemical descriptors have been used in corrosion studies and determination of biological and chemical reactivities . The energy of HOMO ( E HOMO ), energy gap between LUMO and HOMO ( E GAP ), softness ( σ ) and nucleophilicity index ( N ) have been often used in many published papers . Therefore, these parameters were selected in this study.…”

Section: Resultsmentioning

confidence: 99%

“…All calculations were done in the gas phase and no imaginary frequencies were obtained. Additionally, quantum chemical descriptors were calculated using the following equations:

E_{GAP} = E_{LUMO} - E_{HOMO}

I = - E_{HOMO}

A = - E_{LUMO}

η = \frac{(||, I - A)}{2}

σ = \frac{1}{η}

χ = \frac{(||, E_{HOMO} + E_{LUMO})}{2}

μ = - χ

ω = \frac{μ^{2}}{2 η}

N = \frac{1}{ω}

…”

Section: Methodsmentioning

confidence: 99%

“…All calculations were done in the gas phase and no imaginary frequencies were obtained. Additionally, quantum chemical descriptors were calculated using the following equations: [33,34] The purities of H 2 L and its metal complexes were determined with TLC using silica gel-G as adsorbent and chloroform as eluent. The ligand and its metal complexes gave a sharp melting point indicating the isolation of fairly pure complexes.…”

Section: Computational Methodologymentioning

confidence: 99%

“…[50] The energy of HOMO (E HOMO ), energy gap between LUMO and HOMO (E GAP ), softness (σ) and nucleophilicity index (N) have been often used in many published papers. [33,34,50] Therefore, these parameters were selected in this study. Selected quantum chemical parameters for the complexes were calculated at the B3LYP/LANL2DZ level and are given in Table 4.…”

Section: Quantum Chemical Parameters and Theoretical Formulamentioning

confidence: 99%

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New azo‐azomethine‐based transition metal complexes: Synthesis, spectroscopy, solid‐state structure, density functional theory calculations and anticancer studies

Sahan

Köse

Hepokur

et al. 2019

Applied Organom Chemis

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A novel tetradentate azo‐Schiff base ligand (H2L) was synthesized by 2:1 molar condensation of an azo‐aldehyde and ethylenediamine. Its mononuclear Cu(II), Ni(II), Co(II) and Zn(II) complexes were prepared and their structures were confirmed using elemental analysis, NMR, infrared and UV–visible spectroscopies and molar conductivity measurements. The results suggest that the metal ion is bonded to the tetradentate ligand through phenolic oxygens and imine nitrogens of the ligand. The solid‐state structures of the azo‐Schiff base ligand and its Cu(II) complex were determined using single‐crystal X‐ray diffraction studies. The azo‐Schiff base ligand lies on a crystallographic inversion centre and thus the asymmetric unit contains half of the molecule. X‐ray data revealed that keto–amine tautomer is favoured in the solid‐state structure of the ligand. In the structure of the Cu(II) complex, the Cu(II) ion is coordinated to two phenolate oxygen atoms and two imine nitrogen atoms of the azo‐Schiff base ligand with approximate square planar geometry. The anticancer activity of the synthesized complexes was investigated for human cancer cell line (MCF‐7) and cytotoxicity of the synthesized compounds was determined against mouse fibroblast cells (L929). The ligand and its complexes were found to show antitumor activity. The synthesized metal complexes were optimized at the B3LYP/LANL2DZ level and a new theoretical formula for MCF‐7 cells was also derived.

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Facile Synthesis of the Shape‐Persistent 4‐Hydroxybenzaldehyde Based Macrocycles and Exploration of their Key Electronic Properties: An Experimental and DFT Approach

et al. 2022

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In the current study, a series of stabilized bis-acetylene incorporated 4-hydroxybenzaldehyde based macrocycles using the alkyne-homocoupling approach were synthesized in moderate yields. A total of six newly stiff macrocycles were synthesized in a stepwise manner starting from 4-hydroxybenzaldehyde. In the first step, base mediated propargylation was performed followed by copper mediated terminal alkyne homocoupling. The alkyne homocoupled substrate having carbonyl at both the terminals is cyclized in the final step via double imine formation reactions using substituted diamines as linker. All the newly synthesized rigid framework of the macrocycles were optimized at B3LYP/6-31G (d,p) level of theory. Nonlinear optical behaviors of the synthesized macrocycles were explored by the DFT calculations where high values of first-order hyperpolarizability and dipole moment were examined. In the reported study, a good agreement between experimental and theoretical parameters was observed that may play a significant contribution for the NLO applications.

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Theoretical spectroscopic study of seven zinc(II) complex with macrocyclic Schiff-base ligand

Cited by 31 publications

References 42 publications

From 3D to 2D Transition Metal Nitroprussides by Selective Rupture of Axial Bonds

From 3D to 2D Transition Metal Nitroprussides by Selective Rupture of Axial Bonds

New azo‐azomethine‐based transition metal complexes: Synthesis, spectroscopy, solid‐state structure, density functional theory calculations and anticancer studies

Facile Synthesis of the Shape‐Persistent 4‐Hydroxybenzaldehyde Based Macrocycles and Exploration of their Key Electronic Properties: An Experimental and DFT Approach

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