Herein, we proposed several mechanistic scenarios for activation of small molecules (NH3, CO2, CS2, H2, CH4, N2, and N2O) by a disilicon analogue of a vinyl anion (1H) using density functional theory (DFT) calculations. The DFT results established that all the possible reactions to yield a variety of potential products have an exergonic nature except for the activation of N2 with the obtained overall energy of ∆G = kcal mol−1. Moreover, the highest exergonic character was ∆G = − kcal mol−1 for N2O. Therefore, the findings reveal that 1H can be considered a suitable candidate for activation of NH3, CO2, CS2, H2, CH4, and N2O under metal-free conditions. |
