(2-Aminopyrimidine-κN(1))aqua(pyridine-2,6-dicarboxylato-κ(3)O(2),N,O(6))copper(II): X-ray and DFT calculated structure.
In the title compound, [Cu(C7H3N2O4)(C4H5N2)(H2O)], (I), pyridine-2,6-dicarboxylate (pydc(2-)), 2-aminopyrimidine and aqua ligands coordinate the Cu(II) 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 pydc(2-) 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 Cu(II) 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.
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, 917751436, Iran.
Zakieh
Z
Yousefi
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, 917751436, Iran.
Hossein
H
Eshtiagh-Hosseini
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, 917751436, Iran.
Alireza
A
Salimi
School of Chemistry, College of Science, University of Tehran, Tehran, Iran.
Janet
J
Soleimannejad
2-aminopyrimidine; Mayer and Wiberg bond-order indices; NBO analysis; copper(II) complex; crystal structure; degree of covalency; density functional theory (DFT) calculations; pyridine-2,6-dicarboxylate