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

• Authors: Reza Takjoo , Alireza Akbari , Mehdi Ahmadi , Hadi Rudbari , Giuseppe Bruno
• Languages of publication: EN

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. [...]

Keywords

EN

Schiff base; Isothiosemicarbazone; Cu(II) complex; Crystal structure; DFT

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2013
• Volume: 11
• Issue: 11
• Pages: 1844-1851

Dates

published

1 - 11 - 2013

online

25 - 8 - 2013

Contributors

author

Reza Takjoo

• Department of Chemistry, School of Sciences, Ferdowsi University of Mashhad, Mashhad, 91775-1436, Iran

author

Alireza Akbari

• Department of Chemistry, Payame Noor University (PNU), 19395-4697, Tehran, Iran

author

Mehdi Ahmadi

• Department of Chemistry, Payame Noor University (PNU), 19395-4697, Tehran, Iran

author

Hadi Rudbari

• Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111, Iran

author

Giuseppe Bruno

• Department of Inorganic Chemistry, Analytical Chemistry and Physical Chemistry, University of Messina, Salita Sperone, 98199, Messina, Italy

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Identifiers

DOI

10.2478/s11532-013-0313-5