A theoretical investigation on the activation of small molecules by a disilenide: a DFT prediction

摘要

Herein, we proposed several mechanistic scenarios for activation of small molecules (NH$_{3}$, CO$_{2}$, CS$_{2}$, H$_{2}$, CH$_{4}$, N$_{2}$, and N$_{2}$O) 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 N$_{2}$ with the obtained overall energy of $Delta $G = 33.6 kcal mol$^{-1}$. Moreover, the highest exergonic character was $Delta $G = $-$95.8 kcal mol$^{-1}$ for N$_{2}$O. Therefore, the findings reveal that 1H can be considered a suitable candidate for activation of NH$_{3}$, CO$_{2}$, CS$_{2}$, H$_{2}$, CH$_{4}$, and N$_{2}$O under metal-free conditions.