Crystal structures, DFT calculations, and Hirshfeld surface analyses of two new copper(II) and nickel(II) Schiff base complexes derived from meso-1,2-diphenyl-1,2-ethylenediamine

Autor: Mahdi Behzad, Leila Seifikar Ghomi, Ali Arab, Atekeh Tarahhomi
Rok vydání: 2017
Předmět:
Zdroj: Journal of Molecular Structure. 1150:214-226
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2017.08.089
Popis: Two new Ni(II) and Cu(II) complexes of a tetradentate Schiff base ligand ( 1 and 2 , respectively), derived from the condensation of meso-1,2-diphenyl-1,2-ethylenediamine with 2-hydroxy-6-methoxy benzaldehyde, were synthesized and characterized by IR, UV–Vis, 1 H NMR spectroscopy, and X-Ray crystallography. The central metal ions in both complexes are coordinated via the N 2 O 2 coordination sphere of the ligand with square-planar geometry. DFT results revealed that the M N and M O interactions (M = Ni, Cu) are weaker than the typical covalent single bond indicating that ionic and electrostatic interactions are dominated in M N and M O bonds. Hirshfeld surface (HS) analyses of the studied structures 1 and 2 have been performed. The study using 3D HSs and 2D fingerprint plots (FPs) highlighted the dominant contacts H⋯H, C⋯H/H⋯C and O⋯H/H⋯O in both structures, and H⋯Cl in 2 . The molecular assemblies held by C⋯O/O⋯C (in 1 ) and C⋯C (in 1 and 2 ) type dipole–dipole interactions are also found in the crystal packing contributing towards stability. The significant contributions arising from the mentioned interactions in crystal packing are also revealed from the Hirshfeld surface FPs showing a major contribution to total HS area for the H⋯H contacts for both structures.
Databáze: OpenAIRE
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