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

Authors : Cem Burak YILDIZ, Akin AZİZOĞLU

Pages : 936-947

View : 14 | Download : 6

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :Herein, we proposed several mechanistic scenarios for activation of small molecules insert ignore into journalissuearticles values(NH$_{3}$, CO$_{2}$, CS$_{2}$, H$_{2}$, CH$_{4}$, N$_{2}$, and N$_{2}$O); by a disilicon analogue of a vinyl anion insert ignore into journalissuearticles values(1H); using density functional theory insert ignore into journalissuearticles values(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.
Keywords : Silicon chemistry, disilenide, DFT, reaction mechanism