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Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)- valinato-κ³O,N']copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules.
- Source :
-
Acta Crystallographica Section E: Crystallographic Communications . Mar2023, Vol. 79 Issue 4, p361-366. 12p. - Publication Year :
- 2023
-
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 squarepyramidal (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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20569890
- Volume :
- 79
- Issue :
- 4
- Database :
- Academic Search Index
- Journal :
- Acta Crystallographica Section E: Crystallographic Communications
- Publication Type :
- Academic Journal
- Accession number :
- 162929374
- Full Text :
- https://doi.org/10.1107/S2056989023002487