Abstract
Two new copper(I) complexes containing PPh3 and Dpq, [Cu(Dpq)(PPh3)X] (X=I (1); Br (2)), {PPh3=triphenylphosphine, Dpq=dipyrido[3,2-f:2,3-h]-quinoxaline} have been synthesized and characterized by elemental analysis, IR spectroscopy, X-ray single crystal analysis, fluorescent analysis, thermal gravimetric analysis and DFT calculations. Single crystal X-ray diffraction analysis reveals that complexes 1 and 2 are mononuclear with similar structures and display a favorable pairwise π–π stacking. Density functional theory and time-dependent density functional theory calculations at the B3LYP/LanL2DZf+6-31G* level were performed on both complexes to rationalize their experimental absorption spectra. In addition, 1 and 2 exhibit intense luminescence in ethanol solution at room temperature.
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