Coordination chemistry, thermodynamics and DFT calculations of copper(II) NNOS Schiff base complexes

Esmaielzadeh, Sheida; Azimian, Leila; Shekoohi, Khadijeh; Mohammadi, Khosro

doi:10.1016/j.saa.2014.05.095

Cited by 7 publications

(6 citation statements)

References 57 publications

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“…There is a good agreement between the bond distance, bond angles and dihedral angles of the solid structure in similar compounds 19,51 and gas phase calculated values. It should be noted that some differences are due to the X-ray crystal diffraction being applied in the solid phase, while theoretical calculations were carried out in the gas phase.…”

Section: 4 Antibacterial Activitysupporting

confidence: 58%

“…Experimental electronic spectral data and their assignment of the compounds in DMF The positions of these bands are similar to those observed for square planar copper(II) complexes 18,19,45. mass spectrum of the Schiff base ligands and their copper(II) complexes were recorded.…”

supporting

confidence: 60%

“…Schiff base copper complexes with various types of ligands have shown to possess effective catalytic ability. [13][14][15] Based on the above catalytic activity importance of Schiff base complexes and in continuation of our recent work [16][17][18][19] on the Schiff base complexes, in the current investigation, two copper(II) complexes with NNOS coordination sphere have been synthesized and characterized. Catalytic potential have also been explored.…”

Section: Introductionmentioning

confidence: 93%

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Copper(II) Schiff Base Complexes with Catalyst Property: Experimental, Theoretical, Thermodynamic and Biological Studies

Esmaielzadeh

Zarenezhad

2018

ACSi

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Two novel copper(II) Schiff base complexes were synthesized and characterized by various physico-chemical and spectroscopic methods, revealing a distorted square planar geometry around the copper atom. The analytical data confirmed the 1:1 metal to ligand stoichiometry of the complexes. B3LYP/(LANL2DZ/6-311G**) density functional theory (DFT) were used to investigate structural and electronic properties of the synthesized compounds in gas phase. The computational results support the conclusion obtained by the experimental studies. Thermodynamic study of complex formation in solution was carried out spectrophotometrically at 25 °C. These compounds were also subjected to study in vitro antibacterial screening against some bacteria. Also, click reaction was investigated for its catalytic properties. The synthesized Schiff base copper complexes catalyzed 1,3-dipolar Huisgen cycloaddition of different functionalized ?-azido alcohols and alkynes in the presence of ascorbic acid in a solution of THF/H2O (2:1, V/V) at room temperature.

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Section: 4 Antibacterial Activitysupporting

confidence: 58%

supporting

confidence: 60%

Section: Introductionmentioning

confidence: 93%

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Copper(II) Schiff Base Complexes with Catalyst Property: Experimental, Theoretical, Thermodynamic and Biological Studies

Esmaielzadeh

Zarenezhad

2018

ACSi

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“…36,37 The effect of the molecular structures on the chemical reactivity has been object of great interest in several disciplines of chemistry. The quantum chemical calculations have been widely used to study the reaction mechanism and to interpret the experimental results as well as to solve chemical ambiguities.…”

Section: Thermodynamic Parameters With Theoretical Calculationmentioning

confidence: 99%

Experimental and Computational Study of the Thermodynamic Properties of Trivalent Cobalt Schiff Base Complexes with Cyclic Amines

Esmaielzadeh¹,

Azimian²,

Zar³

2016

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Some cobalt(III) complexes with a potentially tetradentate unsymmetrical NNOS Schiff base ligand have been synthesized and characterized using IR, 1 HNMR, UV-Vis spectroscopy and elemental analysis. The equilibrium constants were measured spectrophotometrically for 1:1 adduct formation of the cobalt(III) complexes with some cyclic amines in acetonitrile as solvent at constant ionic strength (I = 0.1 M NaClO 4 ), and at various temperatures. In addition, the ground state geometries of the complexes were optimized using density functional theory (DFT) at B3LYP/6-311G** level. Binding energy, thermodynamic parameters, structural parameters and electronic structures of complexes are investigated. The theoretical investigations were done for comparing with the experimental results. Our comparison between the computational and experimental results revealed that the cobalt(III) complexation process is spontaneous, exothermic and entropically unfavorable.

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“…The shiff bases derived from alkyl-S-benzyldithiocarbazates obtained by the condensation of the an aldehyde or a ketone with dithiocarbazate, present different biological properties increasing the interest of researchers for this kind of ligands (How et al, 2008;Tarafder et al, 2001;Islam et al, 2011;Ali et al, 2012). To metallic complexes obtained reacting these ligands with Cd(II), Zn(II), Ni(II), Co(II), Sn(IV) or Cu(II) were attributed in vitro pharmacological activities such as antibacterial, antifungal, and inhibitory effect of the leukemia and ovarian cancer cell growth (Ali, 1997;Tarafder et al, 2002a,b;Islam et al, 2014;Nanjundan et al, 2014;Monika et al, 2014;Esmaielzadeh et al, 2014;Zangrando et al, 2015). And, studies involving schiff bases such as thiosemicarbazones, showed that the complexes often present greater pharmacological activity than the original free ligands.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Cu(II) complex with schiff bases derived from aryl-S-benzyildithiocarbazate: Antimicrobial activity and in silico biological properties evaluations

Casas¹,

Oliveira²,

Silva³

et al. 2015

Afr. J. Pharm. Pharmacol.

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This study reported the synthesis of the new ligands, 3,4-methylenedioxybenzyl-Sbenzyldithiocarbazate (L1), p-chloro-benzyl-S-benzyldithiocarbazate (L2) and 2,6-dichlorobenzyl-Sbenzyldithiocarbazate (L3). These three schiff base type ligands were respectively obtained by means of the reaction of 3,4-methylenedioxybenzaldehyde, p-chlorobenzaldehyde and 2,6dichlorobenzaldehyde with S-benzyldithiocarbazate, at molar ratio 1:1. The respective Cu(II) complex C1, C2 and C3 were synthesized by the reaction of L1, L2 or L3, with CuCl 2 . 2 H 2 O, at molar ratio 1:1. The chemical identification of ligands and respective complexes was established through spectroscopic data (FT-IR, UV-Vis and 1 H NMR). The ligand and complexes were subjected to in vitro radial diffusion assays against the gram-negative bacteria Escherichia coli and gram-positive Staphylococcus aureus and the fungus Candida albicans and Saccharomyces cerevisiae, with good results for some of these compounds. Due to its promising antimicrobial property, complex C1 was subjected to EPR analyses aiming to establish its conformational structure. The prediction of biological activities of ligands and complexes were evaluated through the simulation carried out in silico using the web tools PASSonline and ChemMapper.

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Coordination chemistry, thermodynamics and DFT calculations of copper(II) NNOS Schiff base complexes

Cited by 7 publications

References 57 publications

Copper(II) Schiff Base Complexes with Catalyst Property: Experimental, Theoretical, Thermodynamic and Biological Studies

Copper(II) Schiff Base Complexes with Catalyst Property: Experimental, Theoretical, Thermodynamic and Biological Studies

Experimental and Computational Study of the Thermodynamic Properties of Trivalent Cobalt Schiff Base Complexes with Cyclic Amines

Synthesis of Cu(II) complex with schiff bases derived from aryl-S-benzyildithiocarbazate: Antimicrobial activity and in silico biological properties evaluations

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