New half-sandwich (η6-p-cymene)ruthenium(II) complexes with benzothiazole hydrazone Schiff base ligand: Synthesis, structural characterization and catalysis in transamidation of carboxamide with primary amines

Vijayapritha, Subbarayan; Viswanathamurthi, Periasamy

doi:10.1016/j.jorganchem.2020.121555

Cited by 15 publications

(10 citation statements)

References 69 publications

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“…The ligand field stabilization energy (LFSE) can be calculated through the following equation. [ 11–17 ]

{LFSEco}^{italic2 +} ((), italicoct .) goodbreak= 8 italicDq / 83.6 .

The nephelauxetic parameter (β) has been reckoned by employing the expression:

normalβ goodbreak= B_{complex} / B_{free ion} .

Here, the value for the B free ion of Co(ΙΙ) is 969 cm −1 . The value of β (0.44–0.78) for the complex under analysis accorded the covalent character of the metal complexes.…”

Section: Resultsmentioning

confidence: 99%

“…The ligand field stabilization energy (LFSE) can be calculated through the following equation. [11][12][13][14][15][16][17] LFSEco 2þ oct: ð Þ¼8 Dq=83:6:…”

Section: Electronic Spectra and Ligand Field Parametersmentioning

confidence: 99%

“…The derivatives of benzothiazole have attained significant attention nowadays owing to their antibacterial, antiviral, antipyretic, antiinflammatory, analgesic, anesthetic, and anticonvulsant properties. [9][10][11][12][13] The production of novel biologically active molecular hybrids dotted with remarkable chemotherapeutic properties make them ideal pharmaceutical candidates. A heterocyclic compound benzothiazole exhibits different electronic, liquid, and optical properties.…”

Section: Introductionmentioning

confidence: 99%

“…The variation in substituents on benzothiazole displays a prominent change in biological activity. [12,[14][15][16] There are numerous commercially available drugs in the merchandise that encompass benzothiazole moieties such as methabenthiazuron utilized as herbicides, pramipexole used in Parkinson's disease, 2-mercaptobenzothiazole employed in the vulcanization of rubber, 2-(thiocyanomethylthio) benzothiazole used as a fungicide, riluzole used as an anticonvulsant, ethoxzolamide as a diuretic, and 2-(4-aminophenyl)benzothiazole as antitumor. [17,18] Moreover, it has been expounded that the activity of such compounds is increased when administered as metal complexes.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis, structural elucidation, biological screening, and density functional theory calculations of Cu(II), Ni(II), Mn(II), and Co(II) complexes of 20 Z‐N‐((Z)‐2‐(6‐nitrobenzo[d]thiazol‐2‐ylimino)‐1,2‐diphenylethylidene)‐5‐nitrobenzo[d]thiazol‐2‐amine Schiff base ligand

Shekhar

Sharma

Okolie

et al. 2022

Applied Organom Chemis

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The emerging Schiff base‐derived metal complexes are the building blocks for biomedical applications. Herein, novel Schiff base N,N′‐[(1Z,2Z)‐1,2‐diphenylethane‐1,2‐diylidene]bis(6‐nitro‐1,3‐thiazol‐2‐amine) and corresponding Cu(II), Ni(II), Mn(II), and Co(II) metal complexes were successfully synthesized and characterized. The characterization of ligand and corresponding metal complexes was carried out by employing elemental analysis, 1H and 13C nuclear magnetic resonance (NMR) spectroscopy, mass spectroscopy, Fourier transform infrared spectroscopy (FTIR) analysis, molar conductance, magnetic susceptibility measurements, electronic spectra, electronic paramagnetic resonance (EPR) and density functional theory (DFT) studies. DFT calculations at B3LYP/6‐311+G** level of theory have been executed to examine the equilibrium geometry of the ligand and metal complexes. Furthermore, total energy, highest‐occupied molecular orbital (HOMO) and lowest‐unoccupied molecular orbital (LUMO), and Mulliken atomic charges were reckoned. Tetrahedral geometry was observed in the case of the Ni(II) complex, and octahedral geometries were discerned for Cu(II), Mn(II), and Co(II), complexes. Docking studies were performed against the newly synthesized analogs with the active site of Escherichia coli (PDB ID: 3t88), Staphylococcus aureus (PDB ID: 3q8u), Candida Albicans (PDB ID: 3qlw), and Aspergillus flavus (PDB ID: 4ynt) receptors to recognize the interactions between complexes and identify their probable binding sites. Synthesized analogs were examined for in vitro antimicrobial activity employing both minimum inhibitory concentration and disk diffusion method against the aforementioned pathogens. The result for these pathogens suggested metal compounds evince higher activity in comparison to the free ligand.

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“…The ligand field stabilization energy (LFSE) can be calculated through the following equation. [ 11–17 ]

{LFSEco}^{italic2 +} ((), italicoct .) goodbreak= 8 italicDq / 83.6 .

The nephelauxetic parameter (β) has been reckoned by employing the expression:

normalβ goodbreak= B_{complex} / B_{free ion} .

Here, the value for the B free ion of Co(ΙΙ) is 969 cm −1 . The value of β (0.44–0.78) for the complex under analysis accorded the covalent character of the metal complexes.…”

Section: Resultsmentioning

confidence: 99%

“…The ligand field stabilization energy (LFSE) can be calculated through the following equation. [11][12][13][14][15][16][17] LFSEco 2þ oct: ð Þ¼8 Dq=83:6:…”

Section: Electronic Spectra and Ligand Field Parametersmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Synthesis, structural elucidation, biological screening, and density functional theory calculations of Cu(II), Ni(II), Mn(II), and Co(II) complexes of 20 Z‐N‐((Z)‐2‐(6‐nitrobenzo[d]thiazol‐2‐ylimino)‐1,2‐diphenylethylidene)‐5‐nitrobenzo[d]thiazol‐2‐amine Schiff base ligand

Shekhar

Sharma

Okolie

et al. 2022

Applied Organom Chemis

View full text Add to dashboard Cite

show abstract

“…Generally, hydrazones are a special class of Schiff bases containing azomethine group (C=N) and N-N bound. So, they have been used as possible ligands for metal complexes in organic synthesis [7] , [8] , [9] , [10] ,optoelectronic applications [ 11 , 12 ] and organo-catalysis [13] . Furthermore, due to their diverse pharmacological activities, hydrazone derivatives have recently attracted the attention of medicinal chemists.…”

Section: Introductionmentioning

confidence: 99%

New bis hydrazone: Synthesis, X-ray crystal structure, DFT computations, conformational study and in silico study of the inhibition activity of SARS-CoV-2

Tabbiche

Bouchama

Chafai

et al. 2022

Journal of Molecular Structure

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Synthesis, characterization, theoretical study, and anticancer application of a new asymmetric ligand, N‐trans‐cinnamylidene‐1,2‐phenylenediamine, and its complexes

Hojjati

Mansournia

2022

Applied Organom Chemis

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In this work, a new asymmetric ligand, N-trans-cinnamylidene-1,2-phenylenediamine via the condensation reaction of 1,2-phenylenediamine and trans-cinnamaldehyde, and its complexes have been successfully synthesized. The ligand and its complexes were characterized by spectroscopic techniques including FT-IR, 1 H NMR, 13 C NMR, ESI-mass, UV-vis, and physicochemical methods, such as molar conductivity, elemental analysis, and melting point. Based on the identification results, the general formula of MLX 2 (X = Cl À , Br À , and M = Zn 2+ , Hg 2+ , Cd 2+ ) was proposed for the complexes.Differential scanning calorimetric analysis was also used to investigate the thermal properties of the as-synthesized compounds. Further, theoretical studies were performed on the ligand and its complexes. Molecular electrostatic potential surface analysis was done to distinguish the electrophilic and nucleophilic sites of the products. Nonlinear optical properties of the ligand and complexes were calculated and then compared with the standard nonlinear optical material. The frontier molecular orbitals were theoretically determined and the energy gap, global electrophilicity index, electronic chemical potential, ionization potential, absolute electronegativity, electron affinity, absolute hardness, and softness were calculated. Finally, thermodynamic properties of the compounds were evaluated. Moreover, the assessment of cytotoxicity effects of all compounds against HCT116 cancer cells was performed by the MTT assay.In vitro studies showed that HgLCl 2 could considerably reduce cell viability and increase induction apoptosis and cell cycle arrest.

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New half-sandwich (η6-p-cymene)ruthenium(II) complexes with benzothiazole hydrazone Schiff base ligand: Synthesis, structural characterization and catalysis in transamidation of carboxamide with primary amines

Cited by 15 publications

References 69 publications

Synthesis, structural elucidation, biological screening, and density functional theory calculations of Cu(II), Ni(II), Mn(II), and Co(II) complexes of 20 Z‐N‐((Z)‐2‐(6‐nitrobenzo[d]thiazol‐2‐ylimino)‐1,2‐diphenylethylidene)‐5‐nitrobenzo[d]thiazol‐2‐amine Schiff base ligand

Synthesis, structural elucidation, biological screening, and density functional theory calculations of Cu(II), Ni(II), Mn(II), and Co(II) complexes of 20 Z‐N‐((Z)‐2‐(6‐nitrobenzo[d]thiazol‐2‐ylimino)‐1,2‐diphenylethylidene)‐5‐nitrobenzo[d]thiazol‐2‐amine Schiff base ligand

New bis hydrazone: Synthesis, X-ray crystal structure, DFT computations, conformational study and in silico study of the inhibition activity of SARS-CoV-2

Synthesis, characterization, theoretical study, and anticancer application of a new asymmetric ligand, N‐trans‐cinnamylidene‐1,2‐phenylenediamine, and its complexes

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