Abstract
Two novel mononuclear heteroleptic Cu(I) complexes based on mixed phosphine/thiocarbamoyl-pyrazoline ligands were synthesized and structurally characterized. For both complexes, similar structural behavior was observed around Cu(I) atoms, which exhibited a distorted tetrahedral coordination geometry identified using τ4 parameter analysis. Interesting photophysical properties, including strong absorption in the UV–Vis spectral range (200–450nm) and orange-red emission, were observed in the solid state upon excitation of the prepared compounds at λex=290nm. As shown by TD-DFT studies, the absorption and emission behavior of the Cu(I) complexes proved primarily related to HOMO and HOMO−1 to LUMO ((M+X)LCT Cu(d10)→π∗(SCN)) transitions. Complete characterization of the compounds also included X-ray studies, elemental analysis, IR spectroscopy, cyclic voltammetry, and absorption/emission investigation.
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