Central European Journal of Chemistry, ( ISI ), Volume (11), No (11), Year (2013-8) , Pages (1844-1851)

Title : ( 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 Amiri Rudbari , Giuseppe Bruno ,

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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

Schiff base • Isothiosemicarbazone • Cu(II) complex • Crystal structure •
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@article{paperid:1035809,
author = {Takjoo, Reza and Alireza Akbari and Mehdi Ahmadi and Hadi Amiri Rudbari and Giuseppe Bruno},
title = {New 5-bromo-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone and its mixed-ligand Cu(II) complex with imidazole: synthesis, characterization and DFT calculation},
journal = {Central European Journal of Chemistry},
year = {2013},
volume = {11},
number = {11},
month = {August},
issn = {1895-1066},
pages = {1844--1851},
numpages = {7},
keywords = {Schiff base • Isothiosemicarbazone • Cu(II) complex • Crystal structure • DFT},
}

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%0 Journal Article
%T New 5-bromo-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone and its mixed-ligand Cu(II) complex with imidazole: synthesis, characterization and DFT calculation
%A Takjoo, Reza
%A Alireza Akbari
%A Mehdi Ahmadi
%A Hadi Amiri Rudbari
%A Giuseppe Bruno
%J Central European Journal of Chemistry
%@ 1895-1066
%D 2013

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