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 , CS 2 , H2 ,CH4 , N2 , and N2 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 exergonicnature except for the activation of N2 with the obtained overall energy of ∆G = 33.6 kcal mol −1. Moreover, the highestexergonic character was ∆G = −95.8 kcal mol −1for N2 O. Therefore, the findings reveal that 1H can be considered asuitable candidate for activation of NH3 , CO2 , CS 2 , H2 , CH4 , and N2 O under metal-free conditions.