Ab initio study on luminescent properties of triangular Au(I) complexes

The electronic structures and luminescent properties of a triangular gold complex, Au3(HNCOH)3 (compound 1), are studied by ab initio methods and the ground and lowest-energy-triplet-excited-state (T1) geometries of this compound are optimized by MP2 and CIS methods, respectively. The optimized results reveal that a remarkable structure distortion happens in the T1 state. Emission spectra are calculated based on the optimized geometry. This distorted T1 state may be crucial for the luminescence of the Au3 derivatives.