In silico Investigation on the Possible Existence of Au3[Ge9R3]3 (R= H, CH3, tBu) Superalkali Cation
Abstract
The unique reactivity of the Zintl cluster towards transition metal is well established. On the other hand, superalkali is a species having lower ionization energy than alkali metal and showing reducing properties. In this manuscript, we proposed Zintl based organo-heterometallic complex, [Au3[GeR3]3]+, which acts as a superalkali cation, where we have a triangular Au3-core. Electron-releasing substituents attached with Zintl clusters lower the vertical electron affinity (VEA) value than electron-withdrawing substituents. The trinuclear core shows sigma (σ) aromaticity. Second-order hyperpolarizability calculation confirms their high nonlinear optical properties.