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Issue 36, 2012
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Synthesis, X-ray characterization and computational studies of Cu(II) complexes of N-pyrazolyl pyrimidine

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Abstract

In this manuscript we report the synthesis and X-ray characterization of several complexes of Cu(II) with a 2-(1H-pyrazol-1-yl)-pyrimidine (L) ligand. Complexes CuLCl2 (1), [CuL2(H2O)2](NO3)2 (2) and [CuL2H2O](NO3)2 (3) are mononuclear systems and [CuL(NO3)2]n (4) is polymeric. In the solid state, complexes 2 and 3 are characterized by the presence of anion–π interactions that are relevant for the final 3D architecture and packing. In complexes 1 and 4, where the counterion is directly bonded to the metal, anion–π interactions are not observed. High level ab initio calculations (RI-MP2/def2-TZVP) have been used to evaluate the noncovalent interactions observed in the solid state and the interplay between them. We also demonstrate that the presence of anions above the aromatic ligand is not due only to strong electrostatic interactions between the counterparts.

Graphical abstract: Synthesis, X-ray characterization and computational studies of Cu(ii) complexes of N-pyrazolyl pyrimidine

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Publication details

The article was received on 30 May 2012, accepted on 24 Jul 2012 and first published on 24 Jul 2012


Article type: Paper
DOI: 10.1039/C2DT31162C
Citation: Dalton Trans., 2012,41, 11161-11169
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    Synthesis, X-ray characterization and computational studies of Cu(II) complexes of N-pyrazolyl pyrimidine

    P. Cañellas, A. Bauzá, A. García-Raso, J. J. Fiol, P. M. Deyà, E. Molins, I. Mata and A. Frontera, Dalton Trans., 2012, 41, 11161
    DOI: 10.1039/C2DT31162C

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