Large interaction energy for the homodimer and the heterodimer extracted from the supramolecular chain of a bent trinuclear zinc(ii) complex with a reduced Schiff base ligand†
*c
and
Shouvik
Chattopadhyay
*a
Abstract
A bent trinuclear zinc complex, [Zn{ZnIL}2]·DMF {H2L = 2,2′-[(2,2-dimethyl-1,3-propanediyl)bis(iminomethylene)]bis[6-methoxyphenol]}, was synthesized and characterized using standard spectroscopic methods and X-ray diffraction analysis. The existence of coordinated amino groups and iodide counter ions provides the system with strong H-bond donor and acceptor groups that dictate the formation of 1D supramolecular assemblies in the solid state. These have been analysed using Hirshfeld surface analysis and DFT calculations. Dimerization energies have been found to be very large for the homodimer and the heterodimer, extracted from the infinite 1D chain. They have also been characterized and rationalized using molecular electrostatic potential (MEP) and non-covalent interaction plot (NCI plot) computational tools. Finally, the Cambridge Structural Database (CSD) has been analysed to compare the assemblies observed in [Zn{ZnIL}2]·DMF with those already published to resolve confusion on the NH⋯I interactions.
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