Crystal structure and Hirshfeld surface analysis of mono/bis(aqua- κ O)[N-(2-oxidobenzylidene)valinato- κ 3O,N,O ′ ]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules

The molecular structure of the title compound, [Cu(C12H13N2O3)(H2O)2] · [Cu(C12H13N2O3)(H2O)], consists of two different molecules in the asymmetric unit. Both of the structures consist of a tridentate ligand synthesized from l-valine and salicylaldehyde, and one water molecule or two water molecules coordinating to CuII. They have a square-planar (molecule 1) or a square-pyramidal (molecule 2) coordination geometry. In the crystal, the molecules form intra- and intermolecular O — H...O hydrogen bonds involving the coordinated water molecules and other sites. A Hirshfeld surface analysis indicated that the most important contributions to the packing are from H...H [52.9% (molecule 1) and 51.1% (molecule 2)] and H...O/ O...H [21.2% (molecule 1) and 25.8% (molecule 2)] contacts. In addition, an electrostatic potential map was also obtained from DFT calculations to support the discussion of the intermolecular interactions.

Source: Acta Crystallographica Section E - March 21, 2023 Category: Chemistry Authors: Akiyama, Y. Suzuki, S. Suda, S. Takiguchi, Y. Nakane, D. Akitsu, T. Tags: Schiff base complex copper amino acid Hirshfeld analysis crystal structure research communications Source Type: research