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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 ...
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 ...
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 ...
Synthesis and characterization of Co(II), Ni(II), Cu(II) and Zn(II) complexes with a new homopiperazine macrocyclic Schiff base ligand
(ELSEVIER SCIENCE SA, 2015)
A new macrocyclic Schiff-base ligand, L, was synthesized by condensation reaction of 1,4-bis(2-formylphenyl) homopiperazine and 1,3-diaminopropane in acetonitrile. The Schiff-base ligand was characterized by using elemental ...
Electrochemical and theoretical studies of adsorption and corrosion inhibition of aniline violet compound on carbon steel in acidic solution
(ELSEVIER SCIENCE BV, 2015)
The inhibition ability of 4-[bis[4-(dimethylamino)phenyllmethyl]-N,N-dimethylaniline (Mv10B) on carbon steel in 1 M HCl solution was studied by electrochemical techniques. Mv10B inhibited carbon steel corrosion in 1 M HCl ...
Synthesis of two new azo-azomethines; spectral characterization, crystal structures, computational and fluorescence studies
(ELSEVIER SCIENCE BV, 2015)
This study describes the preparation, characterization and the photoluminescence properties of novel azo-azomethines (2-{(E)-[(4-ethylphenyl)imino]methyl}-4-[(E)-phenyldiazenyl]phenol, HL1 and 2-{(E)-[(3-ethylphenyl)imin ...