Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ³ O,N,O′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules

Abstract

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.

Improvement of the SOD activity of the Cu2+ complexes by hybridization with lysozyme and its hydrogen bond effect on the activity enhancement

“…According to X-ray analysis, the crystal system of CuSV was orthorhombic, and judging from the systematic absence, the space group was P2 1 2 1 2 1 ( Akiyama et al, 2023 ). In the unit cell, we observed two Cu 2+ complexes with a four- and five-coordinated structure, as shown in Figure 3 .…”