Electronic structure, molecular properties and electronic currents of the luminescent [Au3(CH3NCOCH3)3] cluster

All-electron scalar and spin-orbit relativistic DFT calculations were carried out for the luminescent aurophilic triangulo-core [Au3(CH3NCOCH3)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 5d10 and 6s0 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 σ type interactions. Thus, the calculated paratropic currents both inside and outside of the triangular core arise mainly due to the lack of secondary interactions (π and δ) between the Gold atoms. Hence, the [Au3(CH3NCOCH3)3] cluster exhibit antiaromatic character.