Structure directing factors and photophysical properties of five Cu(I)-iodide materials with N-donor heteroaromatic ligands

Francisco Sanchez Ferez, Xavier Solans-Monfort, Luis Aurelio Rodriguez Santiago, Teresa Calvet, Mercè Font-Bardia, Josefina Pons Picart*

*Corresponding author for this work

Research output: Contribution to journalArticleResearchpeer-review

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Abstract

In this work, two families of Cu(I)-iodide complexes with N-heterocyclic donors ligands bearing amide, phenyl, chloro, and methyl substituents have been synthesized to combine two structural directing factors: attractive interactions and steric bulkiness. To this aim, we synthesized five Cu(I)-iodide based complexes: two 1D coordination polymers [CuI(isn)]n (1) and {[CuI(nic)]·ACN}n (2), one tetrameric cubane [CuI(3-phpy)]4 (3), one rhomboid dimer [CuI(8-ClQuin)]2 (4) and one monomer [CuI(1-CH3isoQuin)] (5). Interestingly, easy ligand dissociation and marked distortions within the molecular structure enabled structural rearrangements between the mentioned arrays. Then, we compiled the structures contained in this family of materials and provided a shape map and a conversion pathway between the most similar arrays, the cubane and the staircase polymer. Finally, the photophysical properties of 1–5 were investigated and electronic transitions were identified and supported by DFT and TD-DFT calculations since their photophysical properties are strongly dependent on the molecular arrangement and electronic distribution.
Original languageEnglish
Article number124639
Number of pages16
JournalJournal of Solid State Chemistry
Volume333
DOIs
Publication statusPublished - May 2024

Keywords

  • Coordination polymers
  • Cu(I) iodide
  • Heteroaromatic ligands
  • Light emitting materials
  • TD-DFT calculations
  • Tetrameric cubane

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