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Dinuclear Cu(II) complexes of compartmental Schiff base ligands formed from unsymmetrical tripodal amines of varying arm lengths: Crystal structure of [Cu2L1](ClO4)(2) and theoretical studies
(ELSEVIER SCIENCE BV, 2016)
Three new dinuclear copper complexes were synthesized via condensation reaction of three new unsymmetrical N-capped tripodal amines and. 2,6-diformy1-4-methylphenol, in the presence of copper(II) perchlorate. The solid-state ...
Structural, spectral, NLO and MEP analysis. of the [MgO2Ti2(OPri)(6)], [MgO2Ti2(OPri)(2)(acac)(4)] and [MgO2Ti2(OPri)(2)(bzac)(4)] by DFT method
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)
Quantum chemical calculations are performed on [MgO2Ti2(OPri)(6)] and [MgO2Ti2(OPri)(2)(L)(4)] complexes. L is acetylacetonate (acac) and benzoylacetonate (bzac) anion. The crystal structures of these complexes have not ...
Sulfur Containing Compounds as Corrosion Inhibitors for Mild Steel in Hydrochloric Acid Solution
(SPRINGER INDIA, 2016)
The role of Sulfur containing compounds namely: Thiobarbituric acid (TBA) and Thiourea (TH) as corrosion inhibitors for mild steel in 1 M HCl has been studied using potentiodynamic anodic polarization, electrochemical ...
Synthesis of novel 1,10-phenanthroline derivatives and it used as probes for sensitive detection of Zn2+ and Cd2+ metal ions - Spectroscopic and theoretical approach
(PERGAMON-ELSEVIER SCIENCE LTD, 2019)
A novel class of unexpected 1,10-phenanthrolinederivatives were synthesized from 2,3-dihydroacridin-4(111)ones with 3-aminonaphthalen-2-carboxylic acid in presence of phosphorus oxychloride at 130 degrees C and simple ...
Pd(II) complexes of novel phosphine ligands: Synthesis, characterization, and catalytic activities on Heck reaction
(TAYLOR & FRANCIS LTD, 2016)
Novel phosphine oxides, (((3-methylpyridin-2-yl)amino)methyl)diphenylphosphine oxide (1) and diphenyl((pyrazin-2-ylamino)methyl)phosphine oxide (2), were synthesized and characterized. Phosphines ligands (3 and 4) were ...
New diazo-containing phenolic oximes: structural characterization, computational studies, and solvent extraction of Cu(II), Ni(II), and Zn(II) ions
(SCIENTIFIC TECHNICAL RESEARCH COUNCIL TURKEY-TUBITAK, 2019)
In the current study, four new phenolic oxime ligands (HL1ox-HL4ox) containing diazo groups (-N=N-) were synthesized and used for liquid-liquid extraction of heavy metal ions [Cu(II), Ni(II), and Zn(II)]. The new compounds ...
Investigations of structural, spectral and electronic properties of enrofloxacin and boron complexes via quantumchemical calculation and molecular docking
(PERGAMON-ELSEVIER SCIENCE LTD, 2019)
Quantum chemical analyses were performed over enrofloxacin and boron complexes. The most stable isomer of enrofloxacin was examined at M062X/6-31+ G(d) level in gas phase. Structural and spectral characterizations of ...
The investigation of corrosion inhibition efficiency on some benzaldehyde thiosemicarbazones and their thiole tautomers: Computational study
(ELSEVIER SCIENCE BV, 2015)
Quantum chemical calculations using three methods, Hartree-Fock (HF), Moller-Plesset (MP) and density functional theory (DFT/B3LYP) method with SOD, 6-31G(d,p) and 6-31++G(d,p) basis sets are performed some benzaldehyde ...
Theoretical spectroscopic study of seven zinc(II) complex with macrocyclic Schiff-base ligand
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)
Seven zinc complexes, which are [ZnL1](2+), [ZnL2](2+), [ZnL3](2+), [ZnL4](2+), [ZnL5](2+), [ZnL6](2+) and [ZnL7](2+), are studied as theoretically. Structural parameters, vibration frequencies, electronic absorption spectra ...
Theoretical study on the antitumor properties of Ru(II) complexes containing 2-pyridyl, 2-pyridine-4-carboxylic acid ligands
(ELSEVIER SCIENCE BV, 2017)
[Ru(bipy)(2)(CppH)](2+) (1), [Ru(bipy)(2)(Cpp-NH-Hex-COOH)](2+) (2), [Ru(dppz)(2)(CppH)](2+) (3) and [Ru(dppz)(2)(Cpp-NH-Hex-COOH)](2+) (4) were calculated by Hartree-Fock (HF), Density Functional Theory (DFT) hybrid B3LYP ...