| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5419171 | Journal of Molecular Structure: THEOCHEM | 2006 | 5 Pages |
Abstract
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.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Mingxin Zhang, Chaoyong Mang, Kechen Wu,