Journal of Molecular Structure, ( ISI ), Volume (1079), Year (2015-1) , Pages (78-86)

Title : ( Synthesis, structure, solution and DFT studies of a pyrazine-bridged binuclear Cu(II) complex: On the importance of noncovalent interactions in the formation of crystalline network )

Authors: Masoud Mirzaei Shahrabi , Hossein Eshtiagh Hosseini , zahra karrabi , Behrouz Notash , Antonio Bauzá , Antonio Frontera , Morteza Habibi , Mehdi Ardalani , Mojtaba Shamsipur ,

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A pyrazine-bridged binuclear Cu(II) complexes with formulae of [Cu2(chel)2(pyz)(H2O)4], (1, pyz = pyrazine, H2chel = chelidamic acid), has been synthesized and characterized by elemental analyses, IR spectroscopy and solution studies. The crystal structure of the binuclear Cu(II) complex has been determined by X-ray single-crystal diffraction technique. Both copper(II) metal centers are bridged by pyrazine. The coordination environment around each copper(II) atom can be described as a distorted octahedral geometry. The axial positions of each Cu(II) complex are occupied by two water molecules and equatorial positions are occupied by a tridentate chelidamic acid dianion and a pyrazine molecule that functions as a linear bidentate ligand bridging two Cu(II) complexes to form a dimer. Hydrogen bonding and Csingle bondO⋯π interactions link the binuclear Cu(II) complex generating the 3D infinite network. These assemblies are described and analyzed by means of density functional theory (DFT) calculations since they play an important role in the construction of three-dimensional supramolecular frameworks. The protonation constants of pyrazine and chelidamic acid as the building blocks of the proton transfer systems (H2chel-pyz) and their corresponding stability constants were determined by potentiometric studies. The stoichiometry and stability constants of H2chel-pyz complex with Cu2+ was investigated by potentiometric technique in aqueous solution. The results from solution studies were compared with the solid state data, in details.

Keywords

Solution; DFT; Binuclear; Copper complex; Noncovalent interactions; Crystalline
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@article{paperid:1042359,
author = {Mirzaei Shahrabi, Masoud and Eshtiagh Hosseini, Hossein and Karrabi, Zahra and Behrouz Notash and Antonio Bauzá and Antonio Frontera and Morteza Habibi and Mehdi Ardalani and Mojtaba Shamsipur},
title = {Synthesis, structure, solution and DFT studies of a pyrazine-bridged binuclear Cu(II) complex: On the importance of noncovalent interactions in the formation of crystalline network},
journal = {Journal of Molecular Structure},
year = {2015},
volume = {1079},
month = {January},
issn = {0022-2860},
pages = {78--86},
numpages = {8},
keywords = {Solution; DFT; Binuclear; Copper complex; Noncovalent interactions; Crystalline network},
}

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%0 Journal Article
%T Synthesis, structure, solution and DFT studies of a pyrazine-bridged binuclear Cu(II) complex: On the importance of noncovalent interactions in the formation of crystalline network
%A Mirzaei Shahrabi, Masoud
%A Eshtiagh Hosseini, Hossein
%A Karrabi, Zahra
%A Behrouz Notash
%A Antonio Bauzá
%A Antonio Frontera
%A Morteza Habibi
%A Mehdi Ardalani
%A Mojtaba Shamsipur
%J Journal of Molecular Structure
%@ 0022-2860
%D 2015

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