Acta Crystallographica Section C: Structural Chemistry, ( ISI ), Volume (71), No (5), Year (2015-5) , Pages (386-393)

Title : ( (2-Aminopyrimidine- κ N 1 )aqua(pyridine-2,6-dicarboxylato- κ 3 O 2 , N,O 6 )copper(II): X-ray and DFT calculated structure )

Authors: zakieh yousefie , Hossein Eshtiagh Hosseini , Alireza Salimi , J. Soleimannejad ,

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In the title compound, [Cu(C7H3N2O4)(C4H5N2)(H2O)], (I), pyridine-2,6-di­car­box­ylate (pydc2-), 2-aminopyrimidine and aqua ligands coordinate the CuII centre through two N atoms, two carboxylate O atoms and one water O atom, respectively, to give a nominally distorted square-pyramidal coordination geometry, a common arrangement for copper complexes containing the pydc2- ligand. Because of the presence of Cu...Xbridged contacts (X = N or O) between adjacent molecules in the crystal structures of (I) and three analogous previously reported compounds, and the corresponding uncertainty about the effective coordination number of the CuII centre, density functional theory (DFT) calculations were used to elucidate the degree of covalency in these contacts. The calculated Wiberg and Mayer bond-order indices reveal that the Cu...O contact can be considered as a coordination bond, whereas the amine group forming a Cu...N contact is not an effective participant in the coordination environment.

Keywords

, density functional theory (DFT) calculations; NBO analysis; Mayer and Wiberg bond, order indices; crystal structure; degree of covalency; copper(II) complex; 2, amino­pyrimidine;
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@article{paperid:1047743,
author = {Yousefie, Zakieh and Eshtiagh Hosseini, Hossein and Salimi, Alireza and J. Soleimannejad},
title = {(2-Aminopyrimidine- κ N 1 )aqua(pyridine-2,6-dicarboxylato- κ 3 O 2 , N,O 6 )copper(II): X-ray and DFT calculated structure},
journal = {Acta Crystallographica Section C: Structural Chemistry},
year = {2015},
volume = {71},
number = {5},
month = {May},
issn = {2053-2296},
pages = {386--393},
numpages = {7},
keywords = {density functional theory (DFT) calculations; NBO analysis; Mayer and Wiberg bond-order indices; crystal structure; degree of covalency; copper(II) complex; 2-amino­pyrimidine; pyridine-2;6-di­carboxylate.},
}

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%0 Journal Article
%T (2-Aminopyrimidine- κ N 1 )aqua(pyridine-2,6-dicarboxylato- κ 3 O 2 , N,O 6 )copper(II): X-ray and DFT calculated structure
%A Yousefie, Zakieh
%A Eshtiagh Hosseini, Hossein
%A Salimi, Alireza
%A J. Soleimannejad
%J Acta Crystallographica Section C: Structural Chemistry
%@ 2053-2296
%D 2015

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