Synthesis, structural characterization, and theoretical analysis of novel zinc(ii) schiff base complexes with halogen and hydrogen bonding interactions

Gishan, M., Middya, P., Drew, M. G. B., Frontera, A. ORCID: https://orcid.org/0000-0001-7840-2139 and Chattopadhyay, S. ORCID: https://orcid.org/0000-0001-7772-9009 (2024) Synthesis, structural characterization, and theoretical analysis of novel zinc(ii) schiff base complexes with halogen and hydrogen bonding interactions. RSC Advances, 14 (42). pp. 30896-30911. ISSN 2046-2069 doi: 10.1039/d4ra06217e

Abstract/Summary

In this article, we present the synthesis and characterization of three zinc(II) complexes, [ZnII(HL1)2] (1), [ZnII(HL2)2]·2H2O (2) and [ZnII(HL3)2] (3), with three tridentate Schiff base ligands, H2L1, H2L2, and H2L3. The structures of the complexes were confirmed by single-crystal X-ray diffraction analysis. DFT calculations were performed to gain insights into the self-assembly of the complexes in their solid-state structures. Complex 1 exhibits dual halogen-bonding interactions (Br⋯Br and Br⋯O) in its solid-state structure, which have been thoroughly investigated through molecular electrostatic potential (MEP) surface calculations, alongside QTAIM and NCIPlot analyses. Furthermore, complex 2 features a fascinating hydrogen-bonding network involving lattice water molecules, which serves to link the [ZnII(HL2)2] units into a one-dimensional supramolecular polymer. This network has been meticulously examined using QTAIM and NCIplot analyses, allowing for an estimation of the hydrogen bond strengths. The significance of H-bonds and CH⋯π interactions in complex 3 was investigated, as these interactions are crucial for the formation of infinite 1D chains in the solid state.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/118820
Identification Number/DOI	10.1039/d4ra06217e
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Publisher	Royal Society of Chemistry
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