Journal of Molecular Structure, ( ISI ), Volume (1116), Year (2016-7) , Pages (333-339)

Title : ( Synthesis, characterization, crystal structure determination and computational study of a new Cu(II) complex of bis [2-{(E)-[2- chloroethyl)imino]methyl}phenolato)] copper(II) Schiff base complex )

Authors: Gholamhossein Grivani , Mohamad Vakili , Aliakbar Dehno Khalaji , Giuseppe Bruno , Hadi Amiri Rudbari , Maedeh Taghavi ,

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Abstract

The copper (II) Schiff base complex of [CuL2] (1), HL = 2-{(E)-[2-chloroethyl) imino]methyl}phenol, has been synthesized and characterized by elemental (CHN) analysis, UV–Vis and FT-IR spectroscopy. The molecular structure of 1 was determined by single crystal X-ray diffraction technique. The conformational analysis and molecular structures of CuL2 were investigated by means of density functional theory (DFT) calculations at B3LYP/6-311G* level. An excellent agreement was observed between theoretical and experimental results. The Schiff base ligand of HL acts as a chelating ligand and coordinates via one nitrogen atom and one oxygen atom to the metal center. The copper (II) center is coordinated by two nitrogen atoms and two oxygen atoms from two Schiff base ligands in an approximately square planar trans-[MN2O2] coordination geometry. Thermogravimetric analysis of CuL2 showed that it was decomposed in five stages. In addition, the CuL2 complex thermally decomposed in air at 660 °C and the XRD pattern of the obtained solid showed the formation of CuO nanoparticles with an average size of 34 nm.

Keywords

, Schiff-base, Copper (II) complex, DFT, Single-crystal, TGA
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@article{paperid:1055978,
author = {Gholamhossein Grivani and Vakili, Mohamad and Aliakbar Dehno Khalaji and Giuseppe Bruno and Hadi Amiri Rudbari and Maedeh Taghavi},
title = {Synthesis, characterization, crystal structure determination and computational study of a new Cu(II) complex of bis [2-{(E)-[2- chloroethyl)imino]methyl}phenolato)] copper(II) Schiff base complex},
journal = {Journal of Molecular Structure},
year = {2016},
volume = {1116},
month = {July},
issn = {0022-2860},
pages = {333--339},
numpages = {6},
keywords = {Schiff-base; Copper (II) complex; DFT; Single-crystal; TGA},
}

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%0 Journal Article
%T Synthesis, characterization, crystal structure determination and computational study of a new Cu(II) complex of bis [2-{(E)-[2- chloroethyl)imino]methyl}phenolato)] copper(II) Schiff base complex
%A Gholamhossein Grivani
%A Vakili, Mohamad
%A Aliakbar Dehno Khalaji
%A Giuseppe Bruno
%A Hadi Amiri Rudbari
%A Maedeh Taghavi
%J Journal of Molecular Structure
%@ 0022-2860
%D 2016

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