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

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

Cem Burak YILDIZ;Akın AZİZOĞLU and
turkish journal of chemistry 2019 Vol. 43 pp. 936-947
306
cem2019aturkish

Abstract

Herein, we proposed several mechanistic scenarios for activation of small molecules (NH3 , CO2 , CS2 , 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 exergonic nature except for the activation of N2 with the obtained overall energy of ΔG

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