A theoretical investigation on the activation of small molecules by a disilenide: aDFT 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.