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

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.