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 (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 ∆ G = 33.6 kcal mol −1 . Moreover, the highest exergonic character was ∆ 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.