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2013 | 11 | 11 | 1844-1851
Article title

New 5-bromo-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone and its mixed-ligand Cu(II) complex with imidazole: synthesis, characterization and DFT calculation

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Abstracts
EN
A new Schiff base ligand of 5-bromo-2-hydroxybenzaldehyde S-ethyl-isothiosemicarbazone (H2L) was synthesized and its mixed-ligand Cu(II) complex was also prepared by reaction of Cu(NO3)2·3H2O with H2L and imidazole. Their structures were fully characterized by elemental analysis, FT-IR, molar conductivity and UV-Vis methods. The analytical data suggest that the metal, H2L and imidazole ratios in the Schiff base complex are 1:1:1. Single crystal diffraction was also used to better understand the molecular structure of the Cu(II) complex. The results of physico-chemical analyses of the Schiff base complex reveal the coordination geometry around the central atom is square planar. The H2L ligand (NNO donor) is coordinated to the metal center as a tridentate bionegatively agent. Another position of the square planar geometry is occupied by the imidazole ligand. Furthermore, computational studies of the new complex were performed by carrying out DFT calculations. Geometry optimization and natural band analysis of the complex is discussed in further detail. [...]
Publisher

Journal
Year
Volume
11
Issue
11
Pages
1844-1851
Physical description
Dates
published
1 - 11 - 2013
online
25 - 8 - 2013
Contributors
author
  • Department of Chemistry, School of Sciences, Ferdowsi University of Mashhad, Mashhad, 91775-1436, Iran, r.takjoo@um.ac.ir
  • Department of Chemistry, Payame Noor University (PNU), 19395-4697, Tehran, Iran
author
  • Department of Chemistry, Payame Noor University (PNU), 19395-4697, Tehran, Iran
author
  • Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111, Iran
  • Department of Inorganic Chemistry, Analytical Chemistry and Physical Chemistry, University of Messina, Salita Sperone, 98199, Messina, Italy
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0313-5
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