2026-04-17T16:07:09Zhttps://recercat.cat/oai/request

oai:recercat.cat:2072/4748452025-07-29T22:48:26Zcom_2072_98col_2072_378192

Structure directing factors and photophysical properties of five Cu(I)-iodide materials with N-donor heteroaromatic ligands Sánchez-Férez, Francisco Solans Monfort, Xavier Rodríguez Santiago, Luis Calvet, Teresa Font-Bardia, Mercè Pons Picart, Josefina Heteroaromatic ligands Cu(I) iodide Coordination polymers Tetrameric cubane Light emitting materials TD-DFT calculations Altres ajuts: acords transformatius de la UAB 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)] (1) and {[CuI(nic)]·ACN} (2), one tetrameric cubane [CuI(3-phpy)] (3), one rhomboid dimer [CuI(8-ClQuin)] (4) and one monomer [CuI(1-CHisoQuin)] (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. 2024 Article https://ddd.uab.cat/record/290755 urn:10.1016/j.jssc.2024.124639 urn:oai:ddd.uab.cat:290755 urn:scopus_id:85187199189 urn:articleid:1095726Xv333p124639 urn:oai:egreta.uab.cat:publications/8814302e-2fa9-40dd-b0c8-1906392adcc7 eng "la Caixa" Foundation CB615921 "la Caixa" Foundation CB616406 Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1687 Agencia Estatal de Investigación PID2020-112715GB-I00 Journal of solid state chemistry ; Vol. 333 (May 2024), art. 124639 open access Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original. https://creativecommons.org/licenses/by/4.0/ application/pdf