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A novel luminescent ionic trinuclear Cu 3 I 2 cluster cuprous complex supported by a P^N ligand: synthesis, structure characterization, properties and TD–DFT calculations
Author(s) -
Zhu Qiu-Meng,
Song Li,
Chai Wen-Xiang,
Shen Hang-Yan,
Wei Qin-Hua,
Qin Lai-Shun
Publication year - 2018
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229617017314
Subject(s) - cluster (spacecraft) , ionic bonding , characterization (materials science) , luminescence , ligand (biochemistry) , crystallography , chemistry , materials science , inorganic chemistry , nanotechnology , ion , optoelectronics , biochemistry , receptor , organic chemistry , computer science , programming language
Luminescent cuprous complexes are an important class of coordination compounds due to their relative abundance, low cost and ability to display excellent luminescence. The title ionic trinuclear Cu 3 I 2 complex, tris[μ 2 ‐diphenyl(pyridin‐2‐yl)phosphane‐κ 2 P : N ]di‐μ 3 ‐iodido‐tricopper(I)(3 Cu — Cu ) hexafluoridophosphate, [Cu 3 I 2 (C 39 H 32 NP) 3 ]PF 6 , conventionally abbreviated as [Cu 3 I 2 (Ph 2 PPy) 3 ]PF 6 , is described. Each Cu I atom is coordinated by two μ 3 ‐iodide ligands and by a P and an N atom from two Ph 2 PPy ligands, giving rise to a CuI 2 PN tetrahedral coordination geometry about each Cu I centre. The electronic absorption and photoluminescence properties of this trinuclear cluster have been studied on as‐synthesized samples, which had been examined previously by powder X‐ray diffraction. A detailed time‐dependent density functional theory (TD–DFT) study was carried out and showed a green emission derived from a halide‐to‐ligand charge transfer and metal‐to‐ligand charge transfer 3 ( X + M )LCT excited state.