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Investigations over optical properties of boron complexes of benzothiazolines
(PERGAMON-ELSEVIER SCIENCE LTD, 2019)
Quantum chemical analyses over benzothiazolines and their boron complexes are performed. In calculations, M06-2X method was selected with 6-31 + G(d,p) level. Structural and spectral (IR and NMR) characterization of studied ...
Corrosion inhibition studies of N,N '-bis(4-formylphenol)-1,2-Diaminocyclohexane on steel in 1 HCl solution acid
(ELSEVIER SCIENCE BV, 2016)
The inhibition ability of N,N'-bis(4-formylphenol)-1,2-Diaminocyclohexane (4-HCD) on the carbon steel in 1 M hydrochloric acid solution was studied by electrochemical techniques and weight loss measurements. 4-HCD inhibited ...
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 ...
Antiproliferative, antioxidant, computational and electrochemical studies of new azo-containing Schiff base ruthenium(II) complexes
(ROYAL SOC CHEMISTRY, 2018)
A new series of ruthenium(II) complexes 7-11 containing the -N=N-group are synthesized and characterized via elemental analysis, and IR, UV-visible and H-1-C-13 NMR spectroscopy. The solid-state structures of 2, 6 and 9 ...
Sev and pcu topological nets in one-pot newly synthesized mixed-ligand imidazole-containing Cu(II) coordination frameworks: Crystal structure, intermolecular interactions, theoretical calculations, magnetic behavior and biological activity
(ELSEVIER SCIENCE SA, 2018)
Novel mixed-ligand coordination frameworks, occurring concomitantly namely [Cu(Im)(3)(H(2)Cit)] (1) and [Cu(Im)(2)(HCit)]center dot HIm (2) (with Im = imidazole and H(4)Cit = citric acid) were obtained as a result of the ...
Investigation of structural, electronic properties and docking calculations of some boron complexes with norfloxacin: A computational research
(PERGAMON-ELSEVIER SCIENCE LTD, 2018)
Quantum chemical calculations are performed over BF2R (1), B(NO)(2)R (2), B(CN)(2)R (3) and B(CH3)(2)R (4) IR: 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yI)-1,4-dihydroquinoline-3-carboxylate]. Mentioned boron complex with ...
Determination of structural, spectral, electronic and biological properties of tosufloxacin boron complexes and investigation of substituent effect
(ELSEVIER SCIENCE BV, 2017)
Quantum chemical calculations are performed over some boron complexes with tosufloxacin. Boron complex with fluorine atoms are optimized at HF/6-31+G(d), B3LYP/6-31+G(d) and M062X/6-31+G(d) level and the best level is ...
Research of the substituent effect on non-linear optical properties of bis (difluoroboron)-1,2-bis((1H-pyrrol-2-yl)methylene)hydrazine (BOPHY) derivatives: Molecular simulation analyses
(PERGAMON-ELSEVIER SCIENCE LTD, 2019)
Modelling studies of bis(difluoroboron)-1,2-bis( (1H-pyrrol-2-yl)methylene)hydrazine (BOPHY) derivatives were completed at M06-2X/6-31+G(d) level in vacuo. Structural properties (geometric structure, bond lengths and ...
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 ...
Investigation of Structural, Electronic and Biological Properties of Two Zn(II) Complexes with Pentaaza Macrocyclic Schiff-Base Ligand: A DFT Approach
(SPRINGER/PLENUM PUBLISHERS, 2017)
Two zinc(II) complexes, [(ZnLBr)-Br-1](+) (1), and [ZnL2](2+) (2), are optimized by using density functional theory at B3LYP method with mix basis sets which are LANL2DZ/6-31G(d,p) and LANL2TZ+/6-31++G(d,p) basis sets. L-1 ...