Turkish Journal of Chemistry
DOI
10.3906/kim-1809-9
Abstract
Herein, we proposed several mechanistic scenarios for activation of small molecules (NH$_{3}$, CO$_{2}$, CS$_{2}$, H$_{2}$, CH$_{4}$, N$_{2}$, and N$_{2}$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 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
First Page
936
Last Page
947
Recommended Citation
YILDIZ, CEM BURAK and AZİZOĞLU, AKIN
(2019)
"A theoretical investigation on the activation of small molecules by a disilenide: a DFT prediction,"
Turkish Journal of Chemistry: Vol. 43:
No.
3, Article 18.
https://doi.org/10.3906/kim-1809-9
Available at:
https://journals.tubitak.gov.tr/chem/vol43/iss3/18
