A theoretical investigation on the activation of small molecules by a disilenide: a DFT prediction
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Tarih
2019
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
TÜBİTAK
Erişim Hakkı
Attribution-NonCommercial-NoDerivs 3.0 United States
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
Özet
Herein, we proposed several mechanistic scenarios for activation of small molecules (NH3, CO2, CS2, H-2, CH4, N-2, and N2O) 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 N2O. Therefore, the findings reveal that 1H can be considered a suitable candidate for activation of NH3, CO2, CS2, H-2, CH4, and N2O under metal-free conditions.
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Açıklama
*Yıldız, Cem Burak ( Aksaray, Yazar )
Anahtar Kelimeler
Silicon Chemistry, Disilenide, DFT, Reaction Mechanism
Kaynak
Turkish Journal of Chemistry
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
43
Sayı
3
