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DFT and TD-DFT studies on copper(II) complexes with tripodal tetramine ligands
(NATL INST SCIENCE COMMUNICATION-NISCAIR, 2013)
Copper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)](2+) (1), [Cu(tren)(NH3)](2+) (2), [Cu(332)(NH3)](2+) (3) and [Cu(322)(NH3)](2+) (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels ...
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 ...
Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)
Computational studies were carried out on three Zn(II) and three Ni(II) complexes, namely [NiL1(phen)(2)], [ZnL1(phen)(2)], [NiL2(phen)(2)], [ZnL2(phen)(2)], [NiL3(phen)(2)] and [ZnL3(phen)(2)]. These complexes were ...
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 ...
A novel azo-azomethine based fluorescent dye and its Co(II) and Cu(II) metal chelates
(ELSEVIER SCIENCE BV, 2014)
Cobalt(II) and copper(II) complexes of a novel Schiff base ligand containing two -N=N- chromophore groups, derived from the condensation of 2-hydroxy-5-[(E)-phenyldiazenyl]benzaldehyde with p-aminoazobenzene were synthesized ...
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 ...
Preparation, spectral, X-ray powder diffraction and computational studies and genotoxic properties of new azo-azomethine metal chelates
(ELSEVIER SCIENCE BV, 2014)
A new tridentate azo-azomethine ligand, N'-[{2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenl}methylidene]benzohydrazidemonohydrate, (sbH center dot H2O) (1), is prepared by condensation of benzohydrazide and 2-hydroxy-5-[(4-n ...
The investigation of the solvent effect on coordination of nicotinato ligand with cobalt(II) complex containing tris(2-benzimidazolylmethyl) amine: A computational study
(ELSEVIER SCIENCE BV, 2014)
The electronic structure of [Co(ntb)(nic)(+) complex ion are optimized by using density functional theory (DFT) method with mix basis set. Where (ntb) represents tris(2-benzimidazolylmethyl)amine ligand and (nic) is the ...
Indium triflate and ionic liquid-mediated Friedlander synthesis of 2-acylquinolines
(TAYLOR & FRANCIS INC, 2017)
Friedlander synthesis of 2-acylquinolines from the reaction of symmetrical and unsymmetrical 1,2-diketones with 2-aminoarylketones in the presence of indium triflate (In(OTf)(3)) and ionic liquid gives quantitative yields. ...