A. Tlahuice-Flores1
1FCFM - UANL
The effect of ligands (chiral and achiral) protecting thiolated clusters has been studied based on density functional theory (DFT) and its corrected long-range interaction (DFT-D) approach. It was found that the electronic properties (energy levels) depend on the specific ligands, which induce distinct distortions on the Au–S framework. The ultimate goal is to determine if simplification of ligand as -SCH3 is able to reproduce the displayed vibrational, bonding, optical and chiroptical properties. Moreover, it is important to find if calculated profiles display more intense signals which is expected to future applications as chemical sensors.