AI Article Synopsis

  • The study focuses on synthesizing and analyzing the structure of a compound featuring imidazolium ions as countercations, based on previously known crystal structures.
  • Various techniques, including thermal stability assessments and spectral analysis, reveal differences in how the pentadentate chelator µ-EDTA interacts with copper centers in two different compounds.
  • The findings highlight the impact of imidazolium ions on the magnetic properties and stability of the structures, supported by DFT calculations showing significant hydrogen bonding and stacking interactions within the trinuclear anion.

Article Abstract

Inspired by the reported crystal structure of compound , we aimed to synthesize and determine the structure of compound , where two imidazolium (Him) ions serve as diamagnetic countercations. Here, we report the thermal stabilities, FT-IR, visible, and RSE spectra, as well as the magnetic properties of both compounds. In these structures, µ-EDTA acts as a pentadentate chelator for both terminal Cu centers within the centrosymmetric linear trinuclear anion. The Cu(µ-EDTA) chelates bind to the central Cu(Him) unit in subtly different ways: in compound , µ-EDTA has a free acetate arm and binds the central Cu(II) center through a syn,anti-carboxylate group. In contrast, in compound , the non-chelating acetate arm serves as a monodentate O-donor to the central Cu(II) atom, increasing the Cu(terminal)···Cu(central) distance from 6.08 Å in to 6.80 Å in . Additionally, pairs of Him ions in compound display antiparallel π-stacking interactions. We conclude that the Him counterions in compound enable the magnetic isolation of the nearly identical trinuclear anion present in both compounds. DFT calculations further support the role of different interactions in stabilizing each crystal structure. In compound , dominant contributions from N-H···O hydrogen bonds and π-stacking interactions are accompanied by other, less conventional interactions, such as multiple C-H···O contacts and an O···CO(π-hole) interaction within the trinuclear anion.

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http://dx.doi.org/10.3390/ijms252313130DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11641978PMC

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Article Synopsis
  • The study focuses on synthesizing and analyzing the structure of a compound featuring imidazolium ions as countercations, based on previously known crystal structures.
  • Various techniques, including thermal stability assessments and spectral analysis, reveal differences in how the pentadentate chelator µ-EDTA interacts with copper centers in two different compounds.
  • The findings highlight the impact of imidazolium ions on the magnetic properties and stability of the structures, supported by DFT calculations showing significant hydrogen bonding and stacking interactions within the trinuclear anion.
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