摘要
A red-near-IR dual-emissive nanocluster with the composition [Au10Ag2(2-py-C equivalent to C)(3)(dppy)(6)](BF4) 5 (1; 2-py-C equivalent to C is 2-pyridylethynyl, dppy=2-pyridyldiphenylphosphine) has been synthesized. Single-crystal X-ray structural analysis reveals that 1 has a trigonal bipyramidal Au10Ag2 core that contains a planar Au-4(2-py-C equivalent to C)(3) unit sandwiched by two Au3Ag(dppy)(3) motifs. Cluster 1 shows intense red-NIR dual emission in solution. The visible emission originates from metal-to-ligand charge transfer (MLCT) from silver atoms to phosphine ligands in the Au3Ag(dppy)(3) motifs, and the intense NIR emission is associated with the participation of 2-pyridylethynyl in the frontier orbitals of the cluster, which is confirmed by a time-dependent density functional theory (TD-DFT) calculation.