- Turkish Journal of Chemistry
- Vol: 43 Issue: 3
- 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
Authors : Cem Burak Yildiz, Akın Azizoğlu
Pages : 936-947
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Publication Date : 9999-12-31
Article Type : Makaleler
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 = 33.6 kcal molKeywords : Silicon chemistry, disilenide, DFT, reaction mechanism