Oxidovanadium(IV) complexes involving dehydroacetic acid and β-diketones of bioinorganic and medicinal relevance: Their synthesis, characterization, thermal behavior and DFT aspects

Maurya, R. C.; Malik, Bashir Ahmad; Mir, Jan Mohammad; Vishwakarma, P.K.

doi:10.1016/j.molstruc.2014.11.032

Cited by 23 publications

(3 citation statements)

References 76 publications

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“…A few of more common wave function population analyses methods include Mulliken, Lowdin, Roby, Mayer, Cioslowski, Charge decomposition analysis (CDA) and Natural Bond Order (NBO). [100][101][102][103][104][105] Population methods also assign each atom a partial charge. Each atom centre is positively charged core (charge Z A ) surrounded by shielding electron, once we know how much electron density each atom has we can determine the atomic partial charge…”

Section: Antiproliferative Effects On Colo-205 Human Cancer Cellsmentioning

confidence: 99%

Nitric oxide functionalized molybdenum(0) pyrazolone Schiff base complexes: thermal and biochemical study

Mir

Maurya

2018

RSC Adv.

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Section: Antiproliferative Effects On Colo-205 Human Cancer Cellsmentioning

confidence: 99%

Nitric oxide functionalized molybdenum(0) pyrazolone Schiff base complexes: thermal and biochemical study

Mir

Maurya

2018

RSC Adv.

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“…However, semi-empirical methods are not so accurate to serve the purpose of approximate calculation of different chemical properties. [21][22][23] In view of the diversified importance of copper compounds, it was felt worthy to carry out synthesis and characterization of some ONS donor Schiff base complexes of copper(II) involving dehydroacetic acid and 4-phenyl-3-thiosemicarbazide, and substituted 2,2-bipyridine or 1,10-phenanthroline nitrogen donor chelating ligands. In addition to formulation of the synthesized complexes, a DFT based theoretical approach was used to gain insights on the change of geometry from square planar to square pyramidal with the substitution of 2,2-bipyridine ligand.…”

Section: Introductionmentioning

confidence: 99%

Pyrone-based Cu(II) complexes, their characterization, DFT based conformational drift from square planar to square pyramidal geometry and biological activities

2016

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This work deals with the synthesis and characterization of a series of three N-Dehydroacetic acid-4-phenyl-3-thiosemicarbazide (H 2 dha-ptsc) Schiff base Cu(II) complexes based on combined experimental and theoretical approach, having the general composition formula as [Cu(dha-ptsc)(L-L)], where L-L is H 2 O, 2,2-bipyridine (bipy) or 1,10-phenanthroline (phen). H 2 O containing complex acts as origin for the latter two complexes and in due course, the geometry of the complex changes from square planar to square pyramidal. DFT calculations were carried out for both the geometrical forms. B3LYP/LANL2DZ level of theory was used to carry out the required computations. From the overall DFT computations, square pyramidal geometry was found to be more stable as compared to the square planar conformation for the complexes under investigation. Super oxide dismutation, thermal behaviour and electrochemical activity were also studied. The results have shown satisfactory super oxide scavenging potential, high degree of thermal resistance and efficient redox properties for the title complexes. Moreover, charge analysis and nonlinear optical properties were computed to establish a comprehensive note of atomic constituents differing in nature of charge delocalization.

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“…Nowadays, computational methods based on density functional theory (DFT) have been widely used. The studies indicate that density-functional theory (DFT) is a powerful tool for predicting geometry and stability of the molecules [16][17][18][19] . A visual representation of the molecular geometry is obtained with the aid of the animation option of Gauss View 5.0 graphical interface 20 .…”

Section: Methodsmentioning

confidence: 99%

Experimental and Theoretical Investigation of 3D-Metal Complexes Derived from N-(1H-Benzimidazol-2-yl)-2-mercaptoacetamide Derivative

2019

Chem Sci Trans

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New trinuclear metal complexes of Co(II), Ni(II), Cu(II) and Zn(II) with N-(1Hbenzimidazol-2-yl)-2-mercaptoacetamide (BMA) were synthesized from chloride salts of relative metals in butanol medium. Synthesized metal complexes were characterized by elemental analysis, conductance measurements, IR, UV-Vis, ESR, TGA & DTA and magnetic susceptibility measurements. IR spectral data suggest that the ligand behaves as monobasic tridentate (NOS) with donor sites of azomethine nitrogen (ring), oxygen atom of carbonyl group and thio group. Physicochemical data suggest tetrahedral geometry for Co(II), Ni(II) and Zn(II) complexes. Square planar intended for Cu(II) complex and all these complexes exhibits non-elecrolytic nature. The complexes were evaluated for their antimicrobial activity by in-vitro antimicrobial screening against bacteria Staphylococcus aureus, Bacillus subtilis, Escherichia coli and Klebsiella Pneumonia. The results indicate that antimicrobial activity increased during metallation. A detailed analysis is done theoretically using DFT method with B3LYP/6-311G/LanL2DZ functional for ligand and complexes. Docking studies of ligand and metal complexes carried out using OPLS 2005 force field in Schrodinger suite.

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Oxidovanadium(IV) complexes involving dehydroacetic acid and β-diketones of bioinorganic and medicinal relevance: Their synthesis, characterization, thermal behavior and DFT aspects

Cited by 23 publications

References 76 publications

Nitric oxide functionalized molybdenum(0) pyrazolone Schiff base complexes: thermal and biochemical study

Nitric oxide functionalized molybdenum(0) pyrazolone Schiff base complexes: thermal and biochemical study

Pyrone-based Cu(II) complexes, their characterization, DFT based conformational drift from square planar to square pyramidal geometry and biological activities

Experimental and Theoretical Investigation of 3D-Metal Complexes Derived from N-(1H-Benzimidazol-2-yl)-2-mercaptoacetamide Derivative

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