Exploring the bonding and aromaticity of [Au3{C2H2N2E(L)2}3]+ (E = Si, Ge and L = –CH3, -H, -CF3, –NO2): Trinuclear gold superalkali complexes

Abstract

Coinage metal [Cu, Ag, Au] complexes, with carbene analogous ligands, especially silylene, and germylene, have been getting attention in recent years for their potential applications, either in homogeneous catalysis or in photophysical properties. In this study, we have designed trinuclear gold complexes with different substituted silylene and germylene and observed that these trinuclear gold complexes are stable in cationic form and behave like a superalkali. Conceptual density functional theory (CDFT) based descriptors like electrophilicity give the idea about the reactivity of these superalkali complexes. Negative NICS values determine the aromatic nature of the trinuclear core of these complexes. Atom in molecules (AIM) study has been performed to gain a clear idea about the bonding nature of complexes. Energy decomposition analysis (EDA) suggests that electrostatic interaction stabilizes the complex. First-order hyperpolarizability calculation confirms their high nonlinear optical (NLO) properties.