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Toplam kayıt 8, listelenen: 1-8
Dependence of Geometric and Spectroscopic Properties of Double-walled Boron Nitride Nanotubes on Interwall Distance
(Sage Publications Ltd, 2014)
We have used density functional theory (DFT) and time dependent (TD)-DFT to systematically investigate the dependency of the geometric and vibro-electronic properties of zigzag and armchair-type double-walled boron nitride ...
Experimental (XRD, FT-IR and UV-Vis) and theoretical modeling studies of Schiff base (E)-N '-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline
(Pergamon-Elsevier Science Ltd, 2014)
The Schiff base compound (E)-N'-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline has been synthesized and characterized by IR, UV-Vis, and X-ray diffraction (XRD) methods. The molecular geometry from X-ray experiment in ...
An efficient ab initio DFT and PCM assessment of the potentiometric selectivity of a salophen type Schiff base
(Springer, 2014)
As a neutral carrier component for the preparation of a potentiometric membrane sensor, the affinity and selectivity of the salophen type Schiff base ligand obtained by 1: 2 condensation of 2.3-diaminopyridine with ...
Crystal structure, spectroscopic characterization and density functional studies of (E)-1-((3-methoxyphenylimino)methyl)naphthalen-2-ol
(Pergamon-Elsevier Science Ltd, 2014)
The Schiff base compound (E)-1-((3-methoxyphenylimino)methyl)naphthalen-2-ol was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 3-methoxyaniline. The structural properties of the compound has been ...
Two novel analogous Ni(II) and Cd(II) complexes of an imidazole based Schiff base obtained from imidazole-4-carbaldehyde and 2-aminophenol
(Elsevier Science Sa, 2014)
A new imidazole-based Schiff base, 2-((1H-imidazol-4-yl) methyleneamino) phenol and dichlorobis(2((1H-imidazol-4-yl) methyleneamino)-phenol)metal(II) complexes (M: Ni, Cd) [Ni(H2L)(2)Cl-2] (1) and [Cd(H2L)(2)Cl-2] (2) have ...
Direct and solvent-assisted thione-thiol tautomerism in 5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione: Experimental and molecular modeling study
(Elsevier, 2014)
The compound has been synthesized and characterized by IR, NMR and X-ray diffraction. Quantum chemical calculations at B3LYP/6-311++G(d,p) level were performed to study the molecular and spectroscopic properties, conformational ...
Crystal structure, spectroscopic properties and DFT studies on copper (II) complex of bis{(E)-1-[(2-phenoxyphenylimino)methyl] naphthalene-2-ol}chloroform solvate
(Elsevier Science Bv, 2014)
Copper (II) complex of the title Schiff base compound was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 2-phenoxyaniline. The complex has been characterized by FT-IR, and X-ray single-crystal techniques. ...
Crystal structure and DFT calculations of 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1 H-pyrazole-3-carboxylic acid
(Pergamon-Elsevier Science Ltd, 2014)
The title compound, 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid, has been characterized by using elemental analysis, MS, FT-IR, H-1 NMR and C-13 NMR spectroscopic, and crystallographic ...