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Half-sandwich Ruthenium(II) arene complexes bearing the azo-azomethine ligands: Electrochemical, computational, antiproliferative and antioxidant properties
(ELSEVIER SCIENCE SA, 2018)
Three novel azo-azomethine ligands have been synthesized in an accomplished one-pot synthesis protocol. The mononuclear Ru(II) complexes of these azo-azomethine dyes were prepared and characterized by the combination of ...
Unsymmetrical tripodal amines containing one pyridine-armed with N3O2-donor set: Coordination chemistry with zinc(II) and theoretical studies
(ELSEVIER SCIENCE SA, 2018)
The synthesis of two known unsymmetrical N-capped tripodal amines, 3-((2-aminoethyl)(pyridin-2-ylmethyl)amino)propan-1-ol (3) and 3-((3-aminopropyl)(pyridin-2-ylmethyl)amino)propan-1-ol (4) is reported. They feature a ...
Synthesis, spectroscopic, in vitro cytotoxicity and crystal structures of novel fluorinated dispiroheterocycles: DFT approach
(SPRINGER WIEN, 2018)
The reaction of azomethine ylide generated in situ from ninhydrin and sarcosine/thiaproline with fluorinated cyclopent[b]indole dipolarophiles in refluxing dioxane and methanol afforded a novel class of fluorinated ...
Computational investigations of trans platinum(II) oxime complexes used as anticancer drug
(PERGAMON-ELSEVIER SCIENCE LTD, 2018)
Some platinum oxime complexes are optimized at HF/CEP-31G level which has been reported as the best level for these type complexes in the gas phase. IR spectrum is calculated and the new scale factor is derived. NMR spectrum ...
Effect of Alkyl Chain Length on Adsorption Behavior and Corrosion Inhibition of Imidazoline Inhibitors
(JIHAD DANESHGAHI, 2018)
Inhibition performances of imidazoline derivatives with different alkyl chain length for carbon steel in H2S acid solutions has been studied by polarization curves, AC impedance measurements, current transient, Atomic Force ...
Investigation of anticancer properties of caffeinated complexes via computational chemistry methods
(PERGAMON-ELSEVIER SCIENCE LTD, 2018)
Computational investigations were performed for 1,3,7-trimethylpurine-2,6-dione, 3,7-dimethylpurine-2,6-dione, their Ru(II) and Os(III) complexes. B3LYP/6-311 ++G(d,p)(LANL2DZ) level was used in numerical calculations. ...
Crystal structure, thermal, luminescent and terahertz time domain spectroscopy of magnesium N-phthaloyl-beta-alaninate: A combined experimental and theoretical study
(ELSEVIER SCIENCE BV, 2018)
A magnesium complex using N-phthaloyl-beta-alanine (NPA) as ligand was synthesized and its crystal structure was characterized by single-crystal X-ray diffraction analysis. The Fourier transformation infrared spectroscopy ...
Investigation of structural and biological properties of N-heterocyclic carbene silver(I) and palladium(II) complexes
(TAYLOR & FRANCIS LTD, 2018)
Computational investigations were done on bis(1-allyl-3-benzyl-2,3-dihydro-1H-benzo[d]imidazol-2-yl)silver(I), bis(1-benzyl-3-butyl-2,3-dihydro-1H-benzo[d]imidazol-2-yl)silver(I), bis(1-allyl-3-benzyl-2,3-dihydro-1H-benz ...
Computational study of some fluoroquinolones: Structural, spectral and docking investigations
(ELSEVIER SCIENCE BV, 2018)
Quantum chemical calculations are performed over norfioxacin, tosufloxacin and levofloxacin. The most stable structures for each molecule are determined by thermodynamic parameters. Then the best level for calculations is ...
Quantum chemical investigation of levofloxacin-boron complexes: A computational approach
(ELSEVIER SCIENCE BV, 2018)
Quantum chemical calculations are performed over some boron complexes with levofloxacin. Boron complex with fluorine atoms are optimized at three different methods (HF, B3LYP and M062X) with 6-31 + G(d) basis set. The best ...
