Abstract
The luminescence of the trimeric organometallic complex [Au 3(CH 3NCOCH 3) 3] in solution has been reported recently. To explain this phenomenon, we have carried out theoretical calculations of the complex in gas phase and in chloroform solution at B3LYP/6-31++G level. The calculated structure and the vibrational frequencies are in good agreement with the experimental results. Calculation of the triplet as the excited state gives an emission transition equal to 2.34 eV in gas phase and 2.36 eV in solution. With these results, a possible explanation of the luminescence of this compound is given.
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