Synthesis, crystal structure, spectroscopic investigations and DFT calculations of the copper(II) complex of 4-(Trifluoromethyl)pyridine-2-carboxylic acid

Vural, Hatice; Orbay, Metin

doi:10.1016/j.molstruc.2017.06.056

Cited by 25 publications

(7 citation statements)

References 40 publications

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“…The peak computed at 360 nm with an oscillator strength of f = 0.19 was arised from the contribution of HOMO‐3 → LUMO. Finally, the peak at 443 nm correspond to transition from HOMO‐2 to LUMO, was appeared with an oscillator strength of f = 0.12 . These results were listed in Table and shown in Figure .…”

Section: Resultsmentioning

confidence: 69%

Metal complexes of novel Schiff base derived from iron sandwiched organometallic and 4‐nitro‐1,2‐phenylenediamine: Synthesis, characterization, DFT studies, antimicrobial activities and molecular docking

Mahmoud

Deghadi

2018

Applied Organom Chemis

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The condensation of 2-acetylferrocene with 4-nitro-1,2-phenylenediamine in a 1:1 molar ratio, resulting in formation of a novel bi-dentate organometallic Schiff base ligand (L), (2-(1-((2-amino-5-nitrophenyl)imino)ethyl)cyclopenta-2,4-dien-1-yl)(cyclopenta-2,4-dien-1-yl)iron. Also, its Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes have been synthesized. The stoichiometric ratios of the prepared compounds were estimated using elemental analysis (C, H, N, M), molar conductivity, FT-IR, UV-Vis, 1 H-NMR, SEM and mass spectral analysis. Furthermore, their TG and DTG properties were studied. The geometrical structure of the complexes was found to be octahedral. From spectral analysis, the Schiff base coordinated to metal ions through the azomethine and amine groups. DFT-based molecular orbital energy calculations of the synthesized ligand have been studied, in which the ligand was theoretically optimized.The Schiff base and its metal complexes have been screened for their antimicrobial activities against different bacterial and fungal species by using disc diffusion method. The anticancer activities of the ligand and its metal complexes have also been studied towards breast cancer (MCF-7) and human normal melanocytes (HFB-4) cell lines. Molecular docking was also used to identify the interaction between the Schiff base ligand and its Cd(II) complex with the active site of the receptors of breast cancer mutant oxidoreductase (PDB ID: 3HB5), crystal structure of Staphylococcus aureus (PDB ID: 3Q8U) and yeast-specific serine/threonine protein phosphatase (PPZ1) of Candida albicans (PDB ID:5JPE).

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Section: Resultsmentioning

confidence: 69%

Metal complexes of novel Schiff base derived from iron sandwiched organometallic and 4‐nitro‐1,2‐phenylenediamine: Synthesis, characterization, DFT studies, antimicrobial activities and molecular docking

Mahmoud

Deghadi

2018

Applied Organom Chemis

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“…For overcoming these systematic errors, it used a scaling factor as 0.9648 for LanL2DZ (which can be formed from harmonicity). [ 56 ]…”

Section: Resultsmentioning

confidence: 99%

“…For overcoming these systematic errors, it used a scaling factor as 0.9648 for LanL2DZ (which can be formed from harmonicity). [56] The experimental bands of the ligand were observed at 1,603, 1,571, and 767 cm À1 that corresponded to azomethine, triazole moiety, and C-S vibrations, respectively, and theoretically, these bands are computed at 1625.17, 1,551.32, and 793.73 cm À1 , respectively. [57] The results confirmed the successful preparation of the triazole ligand.…”

Section: Vibrational Propertiesmentioning

confidence: 99%

Theoretical and experimental investigations of new bis (amino triazole) schiff base ligand: Preparation of its UO₂(II), Er (III), and La (III) complexes, studying of their antibacterial, anticancer, and molecular docking

Deghadi

Abbas

Mohamed

2021

Applied Organom Chemis

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UO 2 (II), Er (III), and La (III) complexes were prepared from new bis (amino triazole) Schiff base ligand. The ligand was synthesized by condensation of 1,3-bis(4-amino-5-phenyl-1,2,4-triazol-3-ylsulfanyl)propane with benzaldehyde. The structure of the prepared compounds was confirmed by some spectroscopic tools such as 1 H-NMR, UV-Vis, and IR, as well as molar conductance, mass spectrometry, elemental analysis, thermogravimetric analysis (TG), differential thermogravimetric (DTG), and differential thermal analysis (DTA) studies. The data revealed coordination of the complexes with tetradentate Schiff base. All complexes were octahedral. Computational studies for the prepared ligand by using DFT/B3LYP method were reported. The theoretical results described its bond lengths, angles, and dipole moment, and other parameters were calculated. The theoretical studies were supported the experimental data of the ligand and confirmed its successful preparation. Also, their antibacterial activities against four types of bacteria species (Pseudomonas aeruginosa, Escherichia coli, Bacillus subtilis, and Staphylococcus aureus) were investigated. The prepared complexes were biologically active compounds. The synthesized compounds were estimated for their anticancer activities against two cell lines (MCF-7 and HepG2). The lowest IC 50 values were 17.6 and 23 μM for uranyl complex against MCF-7 and ligand against HepG2 cell lines, respectively, which make them very important materials as anticancer drugs in the future researches. Finally, molecular docking studies were checked up for all prepared compounds with different protein receptors (3HB5 and 2GYT) to confirm their anticancer activities data.

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“…Hard molecules, on the other hand, have a big energy gap while soft molecules have a tiny energy gap. As a result, rigid molecules are less polarizable than softness [28]. Aromatic compounds anticorrosive abilities are based on their ability to react on metal surfaces when water molecules are replaced [29].…”

Section: Frontier Molecular Orbital Analysismentioning

confidence: 99%

Antimicrobial Activity, Molecular Docking, Spectroscopic, DFT and Vibrational Analysis on 3-(4 Bromophenyl)-1-Methoxy-1-Methyl Urea

Babila1¹,

Ashlin²,

Sheela³

2022

JASR

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The main objective of the study is to analyze the spectral behaviour and antimicrobial activity of 3-(4 bromophenyl)-1- methoxy-1-methyl urea by experiment, theoretical spectroscopic, IR, Raman and UV-Vis techniques. The optimized geometrical parameters were reported on DFT/B3LYP/6-311++G (d, p) basis set of theory. Based on the potential distribution of energy, the detailed vibrational assignments of observed FT-IR and FT-Raman bands have been proposed. The distribution of vibrational modes was carried out by using normal coordinate analysis. Antimicrobial activity of BMM molecule was confirmed using molecular docking analysis. In vitro antimicrobial studies were carried out against the bacterial strains E. coli and Candida sp.

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Synthesis, crystal structure, spectroscopic investigations and DFT calculations of the copper(II) complex of 4-(Trifluoromethyl)pyridine-2-carboxylic acid

Cited by 25 publications

References 40 publications

Metal complexes of novel Schiff base derived from iron sandwiched organometallic and 4‐nitro‐1,2‐phenylenediamine: Synthesis, characterization, DFT studies, antimicrobial activities and molecular docking

Metal complexes of novel Schiff base derived from iron sandwiched organometallic and 4‐nitro‐1,2‐phenylenediamine: Synthesis, characterization, DFT studies, antimicrobial activities and molecular docking

Theoretical and experimental investigations of new bis (amino triazole) schiff base ligand: Preparation of its UO₂(II), Er (III), and La (III) complexes, studying of their antibacterial, anticancer, and molecular docking

Antimicrobial Activity, Molecular Docking, Spectroscopic, DFT and Vibrational Analysis on 3-(4 Bromophenyl)-1-Methoxy-1-Methyl Urea

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Synthesis, crystal structure, spectroscopic investigations and DFT calculations of the copper(II) complex of 4-(Trifluoromethyl)pyridine-2-carboxylic acid

Cited by 25 publications

References 40 publications

Metal complexes of novel Schiff base derived from iron sandwiched organometallic and 4‐nitro‐1,2‐phenylenediamine: Synthesis, characterization, DFT studies, antimicrobial activities and molecular docking

Metal complexes of novel Schiff base derived from iron sandwiched organometallic and 4‐nitro‐1,2‐phenylenediamine: Synthesis, characterization, DFT studies, antimicrobial activities and molecular docking

Theoretical and experimental investigations of new bis (amino triazole) schiff base ligand: Preparation of its UO2(II), Er (III), and La (III) complexes, studying of their antibacterial, anticancer, and molecular docking

Antimicrobial Activity, Molecular Docking, Spectroscopic, DFT and Vibrational Analysis on 3-(4 Bromophenyl)-1-Methoxy-1-Methyl Urea

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Theoretical and experimental investigations of new bis (amino triazole) schiff base ligand: Preparation of its UO₂(II), Er (III), and La (III) complexes, studying of their antibacterial, anticancer, and molecular docking