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

Cem Burak YILDIZ; Akin AZİZOĞLU

Makale detayları

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

Yazarlar:

Cem Burak YILDIZ | Akin AZİZOĞLU

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2019 Vol.43 Issue 3, pp.936-947

Belge Tipi:

Makale

Yayın Tarihi:

5/2019

Belge Dili:

Türkçe

Document ID (Org No.):

2000725749

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

Özet:

 

Herein, we proposed several mechanistic scenarios for   activation of small molecules (NH33_{3}, CO22_{2}, CS22_{2}, H22_{2},   CH44_{4}, N22_{2}, and N22_{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   N22_{2} with the obtained overall energy of ΔΔ\Delta G = 33.6 kcal   mol−1−1^{-1}. Moreover, the highest exergonic character was ΔΔ\Delta G =   −−-95.8 kcal mol−1−1^{-1} for N22_{2}O. Therefore, the findings reveal that   1H can be considered a suitable candidate for activation of   NH33_{3}, CO22_{2}, CS22_{2}, H22_{2}, CH44_{4}, and N22_{2}O under   metal-free conditions.

Makale detayları

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

Yazarlar: Cem Burak YILDIZ | Akin AZİZOĞLU

Yayıncı: TUBITAK

Dergi: Turkish Journal of Chemistry 2019 Vol.43 Issue 3, pp.936-947

Belge Tipi: Makale

Yayın Tarihi: 5/2019

Belge Dili: Türkçe

Document ID (Org No.): 2000725749

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

Sayı

Yazarlar:

Cem Burak YILDIZ | Akin AZİZOĞLU

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2019 Vol.43 Issue 3, pp.936-947

Belge Tipi:

Makale

Yayın Tarihi:

5/2019

Belge Dili:

Türkçe

Document ID (Org No.):

2000725749

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527