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

Abstract

Herein, we proposed several mechanistic scenarios for activation of small molecules (NH3, CO2, CS2, H-2, CH4, N-2, 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 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 N2O. Therefore, the findings reveal that 1H can be considered a suitable candidate for activation of NH3, CO2, CS2, H-2, CH4, and N2O under metal-free conditions.