Theoretical study of the electronic structure and luminescence of trinuclear gold complex

The luminescence of the trimeric organometallic complex [Au-3(CH3N=COCH3)(3 )] in solution has been reported recently. To explain this phenomenon, we h ave carried out theoretical calculations of the complex in gas phase and in chloroform solution at B3LYP/6-31++G level. The calculated structure and t he vibrational frequencies are in good agreement with the experimental resu lts, Calculation of the triplet as the excited state gives an emission tran sition equal to 2.34 eV in gas phase and 2.36 eV in solution. With these re sults, a possible explanation of the luminescence of this compound is given . (C) 2000 Elsevier Science B.V, All rights reserved.