Journal
POLYHEDRON
Volume 81, Issue -, Pages 687-694Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.poly.2014.07.034
Keywords
Luminescence; Copper(I) halide complex; Diphosphine ligand; X-ray crystal structure; (TD-)DFT calculation
Categories
Funding
- National Natural Science Foundation of China [61205184, 11175169]
- Foundation of State Key Laboratory of Structural Chemistry [20110011]
- Natural Science Foundation of Zhejiang Province [LY12E02010]
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Four luminescent copper(I) halide complexes of the type [CuXPh2P(CH2)(n)PPh2] [X = I, n = 4 (1), 5 (2); X = Br, n = 4(3), 5 (4)] were prepared by reacting CuX with the appropriate diphosphine in a 1:1 M ratio. All the complexes were characterized by spectroscopic analysis (IR, UV-Vis), elemental analysis and photoluminescence studies. Single-crystal X-ray diffraction revealed that 1 and 2 are both dinuclear structures which are constructed by two mu-I bridges and, especially, two diphosphine ligands as 112 bridges. The copper(I) iodide complexes are thermally stable, and mu(2) melts at 242 degrees C. All the complexes exhibit a strong emission in the solid state. The excited states have been assigned as a halide-to-ligand charge transfer (XLCT) state mixed with a small amount of a metal-to-ligand charge transfer (MLCT) transition, based on the TD-DFT calculations. The calculated electronic transitions have also been compared with the experimental absorption spectra to understand the reason why there is some blue-shift of the low-energy band when the halide atom changes from iodine to bromine, and an even greater blue-shift when the ligand changes from DPPP to DPPB. (C) 2014 Elsevier Ltd. All rights reserved.
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