Synthesis, X-ray characterization and DFT studies of N-benzimidazolyl-pyrimidine-M(II) complexes (M = Cu, Co and Ni): the prominent role of pi-hole an
<p> In this manuscript we report the synthesis and X-ray characterization of several complexes of Cu(II), Co(II) and Ni(II) with 2-(N-benzimidazolyl)-pyrimidine (L) and nitrate co-ligands. Complexes 1 and 2 are trans and cis isomers, respectively, with formula [CuL2(NO3)(2)]. Furthermore, comp...
| Autores: | , , , , , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2015 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:2072/305827 |
| Acceso en línea: | http://hdl.handle.net/2072/305827 https://doi.org/10.1039/c5ce01009h |
| Access Level: | acceso abierto |
| Palabra clave: | polydentate nitrogen ligands dinuclear copper(ii) complexes nitryl |
| Sumario: | <p> In this manuscript we report the synthesis and X-ray characterization of several complexes of Cu(II), Co(II) and Ni(II) with 2-(N-benzimidazolyl)-pyrimidine (L) and nitrate co-ligands. Complexes 1 and 2 are trans and cis isomers, respectively, with formula [CuL2(NO3)(2)]. Furthermore, complexes 2, [CuL2(NO3)(2)] (3) and [NiL2(NO3)(2)] (4) are essentially isostructural with a cis-disposition of the nitrate ligands. In compounds 1-4, the coordination mode of nitrate is terminal bidentate. Finally, during the synthesis of compound 1, a few crystals of a different complex were found and separated manually from the bulk sample and characterized by X-ray diffraction. In this compound (5), the benzimidazole ring of the ligand is oxidized to benzimidazolone (L') and the formula of this unexpected compound is [CuL'(2)(H2O)(2)](NO3)(2). Complexes 1 and 5 are characterized by the presence of anion-pi interactions that are relevant to the final 3D architecture and packing. In the crystal structures of the five compounds, C-H center dot center dot center dot O hydrogen bonds, anion-pi and pi-stacking interactions are described and analysed by means of density functional theory (DFT) calculations since they play an important role in the construction of three-dimensional supramolecular frameworks. Moreover, some unconventional interactions have been characterized using Bader's theory of atoms-in-molecules.</p> |
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