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

Authors : Cem Burak YILDIZ, Akın AZİZOĞLU

Pages : 936-947

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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(NH3 , CO2 , CS2 , H2 , CH4 , N2 , and N2 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 N2 with the obtained overall energy of ΔG = 33.6 kcal mol
Keywords : Silicon chemistry, disilenide, DFT, reaction mechanism