Electronic structure, molecular properties and electronic currents of the luminescent [Au3(CH3N=COCH3)3] cluster

All-electron scalar and spin-orbit relativistic DFT calculations were carried out for the luminescent aurophilic triangulo-core [Au-3(CH3N=COCH3)(3)] cluster. Here we report the electronic structure, the calculated absorption and vibrational spectra, and we also estimated the electronic current inside and outside of the triangulo-core using the NICS index to explore the electronic delocalization of the 5d(10) and 6s(0) valence shell of the gold(I) atoms. The [Au(I)](3) core depicts the existence of an aurophilic Au(I)-Au(I) bond, that allow only sigma type interactions. Thus, the calculated paratropic currents both inside and outside of the triangular core arise mainly due to the lack of secondary interactions (pi and delta) between the Gold atoms. Hence, the [Au-3(CH3N=COCH3)(3)] cluster exhibit antiaromatic character. (C) 2009 Elsevier B.V. All rights reserved.