DFT studies of ONO Schiff bases, their anions and diorganotin(IV) complexes: Tautomerism, NBO and AIM analysis

Naseh, Mohamad; Sedaghat, Tahereh; Tarassoli, Abbas; Shakerzadeh, Ehsan

doi:10.1016/j.comptc.2012.11.004

Cited by 26 publications

(17 citation statements)

References 22 publications

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“…In the NBO analysis, the results show that the most negative atomic charges are related to nitrogen (22) atoms in the studied ligands (OCET, BOCET and NOCET) and to nitrogen and sulfur (after deprotonation) atoms in their Rh(III) complexes. Upon chelation the charge of the nitrogen atom has a slight decrease in its negative value with the decreasing in the remaining surrounding atoms relative to the ligands because of the involvement of nitrogen atom in coordination to the Rh(III) atom with electron back–donation from the metal ion to the donating nitrogen site . The cloud density on S increases after deprotonation of the thiol group with the decrease of the electron densities of the neighboring atoms because the coordination of the sulfur atom as mononegatively charged atom.…”

Section: Resultsmentioning

confidence: 60%

Antibacterial, DFT and molecular docking studies of Rh(III) complexes of Coumarinyl‐Thiosemicarbazone nuclei based ligands

Hassan

2017

Applied Organom Chemis

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Coumarinyl thiosemicarbazone derivatives (1E)‐1‐(1‐(2‐oxo‐2H‐chromen‐3‐yl)ethylidene)thiosemicarbazide (OCET), (1E)‐1‐(1‐(6‐bromo‐2‐ oxo‐2H‐chromen‐3‐yl)ethylidene)thiosemicarbazide (BOCET) and 1‐(1‐(3‐oxo‐3H‐benzo[f]chromen‐2‐yl)ethylidene)thiosemicarbazide (NOCET) and their Rh(III) complexes were synthesized, the characterization was carried out by elemental analysis, IR, UV–Visible, mass, magnetic measurement and molar conductance techniques. Data interpretation of the Rh(III) complexes indicates that the ligands of coumarinyl thiosemicarbazone derivatives were formed in stoichiometric ratios as 1:2 (metal: ligand). The studied ligands act as a bidentate ligand by using both azomethine nitrogen and thiol sulphur as monoanion center of donation. The theoretical conformational structure analyses were performed using density functional theory for ligands and complexes at B3LYP functional with 6‐31G(++)d,p basis set for ligands and LANL2DZ basis set for complexes. The charge distribution within the ligands and its Rh(III) complexes was calculated using Mulliken population analysis of (MPA) and natural population analysis (NPA). The antibacterial activity of the prepared compounds was tested against some types of Gram positive and negative bacteria. Molecular docking investigation proved that, the ligands and complexes had interesting interactions with active site amino acids of ribosyltransferase (code: 3GEY).

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Section: Resultsmentioning

confidence: 60%

Antibacterial, DFT and molecular docking studies of Rh(III) complexes of Coumarinyl‐Thiosemicarbazone nuclei based ligands

Hassan

2017

Applied Organom Chemis

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“…The band at 13,642 cm −1 in all complexes is due to d‐d transition. The d‐d transitions can be attributed due to 1 A 1g to 3 T 1g , 2 E 2g(D) to 2 B 1g(D), 3 A 2g(F) to 3 T 1g(F), 6 A 1 to 4 T1 (G) and 1 A lg ‐ 1 B 1g for Rh (III), Cu (II), Ni (II), Mn (II) and Pd (II) respectively. But in case of Cd (II), its electronic configuration was (d 10 ) which confirms the absence of any (d‐d) transitions .…”

Section: Resultsmentioning

confidence: 99%

Anti‐hepatocellular carcinoma, antioxidant, anti‐inflammation and antimicrobial investigation of some novel first and second transition metal complexes

Hassan

Khalf‐Alla

2020

Applied Organom Chemis

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New coordination compounds of some selected metal ions from the first and second transition metals series with a Schiff base were synthesized and characterized. The Schiff base is derived from 4‐Aminoantipyrine and 3‐(hydroxyimino) butan‐2‐one. The compounds were characterized by different analysis tools like; elemental analysis, mass spectra, Fourier transform infrared (FTIR) as well as electronic spectra, magnetic measurements, molar conductance and thermal analysis technique. All complexes were formed with 1:1 (metal: ligand) stoichiometry except Mn (II) where 1:2 (Mn: ligand) is formed. Schiff base ligand interacted as a tridentate ligand by using the nitrogen atoms of the imine and the oximato groups and the carbonyl oxygen atom as donor groups with all studied metal ions except copper (II) and manganese (II) where the carbonyl oxygen is not shared in the coordination. These complexes show various physicochemical properties. X‐ray powder diffraction shows different crystal systems; Cd (II) complex: hexagonal, Cu (II) complex: orthorhombic; and [Ni (II), Mn (II), Rh (III) & Pd (II)] complexes: monoclinic. All compounds showed potent cytotoxicity against the growth of human liver cancer cell lines. The square planar Pd (II) complex was more active than those of octahedral geometries of all other synthesized complexes. Cd (II) complex has the highest microbial growth inhibition than the rest of the prepared complexes. The docking active sites interactions were evaluated using the selected proteins EGFR tyrosine kinase and protein crystal structure of GlcN‐O‐P synthase. in vitro antioxidant assay revealed potent free radical scavenging activity of the three synthesized Cu (II), Pd (II) and Rh (III) complexes that exceeded the standard ascorbic acid. Pd (II) complex shows the most significant inhibition denaturation percent.

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“…These compounds can also be used as coordination ligands for transition and non-transition metals; however, less attention has been paid to this type of systems. Recently we have reported synthesis, structural and theoretical studies and antibacterial activities of several Schiff bases derived from condensation of -diketones with aminophenol derivatives and their complexes with transition metals and organotins [7][8][9][10][11][12]. In continuation of our earlier work, we are herein reporting a hydrazonic derivative of a 1,3-diketone and its organotin(IV) complexes.…”

Section: 3-diketones Constitute An Important Class Of Compounds Whmentioning

confidence: 73%

Diorganotin(IV) complexes with 2-furancarboxylic acid hydrazone derivative of benzoylacetone: Synthesis, X-ray structure, antibacterial activity, DNA cleavage and molecular docking

Sedaghat

Ebrahimi

Carlucci

et al. 2015

Journal of Organometallic Chemistry

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DFT studies of ONO Schiff bases, their anions and diorganotin(IV) complexes: Tautomerism, NBO and AIM analysis

Cited by 26 publications

References 22 publications

Antibacterial, DFT and molecular docking studies of Rh(III) complexes of Coumarinyl‐Thiosemicarbazone nuclei based ligands

Antibacterial, DFT and molecular docking studies of Rh(III) complexes of Coumarinyl‐Thiosemicarbazone nuclei based ligands

Anti‐hepatocellular carcinoma, antioxidant, anti‐inflammation and antimicrobial investigation of some novel first and second transition metal complexes

Diorganotin(IV) complexes with 2-furancarboxylic acid hydrazone derivative of benzoylacetone: Synthesis, X-ray structure, antibacterial activity, DNA cleavage and molecular docking

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