The crystal structure of tetrameric copper(II) complexes, Hirshfeld surface analysis, and vector analyses of Cu4OCl6L4 complexes with N-donor ligands

It is known, that in the Cu 4 OX 6 L 4 (X = Cl, Br) complexes can be present many different ligands L, including bioligands. The synthesis and characterization of Cu 4 OBCl 6 (ron) 4 ( 1 ) and Cu 4 OCl 6 (3-Mepy) 4 ( 2 ) (where ron is ronicol or 3-methanolpyridine and 3-Mepy is 3-methylpyridine) are reported. The complexes under study were X-ray structure analysis and Hirshfeld surface analysis. Tetranuclear Cu 4 OX 6 L 4 complexes with molecular structure (Fig. 1 ) can help to better understand the role of donor–acceptor and electron-transfer properties in copper proteins. The coordination sphere about each copper(II) atom is trigonal bipyramidal with three chlorine atoms in the equatorial plane. The apical positions are occupied by the central oxygen atom and the nitrogen atom of the respective ligand (CuCl 3 ON). Here are studied chloridocomplexes of some N -donor ligands, L = chloro-promazine, ronicol (3-pyridylmethanol) , 2-ethylpyrazine , seven derivatives of pyrazol and for comparisons 3-methylpyridine . The Cu 4 OCl 6 L 4 molecule is regarded as a supramolecular model of interactions between bioligand L and hypothetical “round-shaped” coordination tetra-receptor Cu 4 OCl 6 . Vector calculations applied usualy to mechanical and electrical macroconstructions are here applied to microconstructions represented by structures of Cu 4 OX 6 L 4 molecules. For vector calculations each Cu 4 OX 6 L 4 structure is placed (Fig. 1 ) into the three-dimensional Cartesian coordinate system with the central oxygen atom O1 placed in its origin 0. Studied bioligands are compared and described by molecular structural dynamics and corresponding shifts of electron densities by means of bond lenghts (O1–Cu, Cu–L, Cu–X) and structural distances (O1···X, O1···L). Fig. 1 Structure of the Cu 4 OX 6 L 4 molecule