A theoretical investigation on the activation of small molecules by a disilenide: a DFT prediction
| dc.authorid | 0000-0002-0424-4673 | |
| dc.authorid | 0000-0002-5098-1842 | |
| dc.contributor.author | Yıldız, Cem Burak | |
| dc.contributor.author | Azizoğlu, Akın | |
| dc.date.accessioned | 2019-10-31T11:15:05Z | |
| dc.date.available | 2019-10-31T11:15:05Z | |
| dc.date.issued | 2019 | |
| dc.department | Teknik Bilimler Meslek Yüksekokulu | |
| dc.description | *Yıldız, Cem Burak ( Aksaray, Yazar ) | |
| dc.description.abstract | 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. | |
| dc.description.abstract | ... | |
| dc.identifier.doi | 10.3906/kim-1809-9 | |
| dc.identifier.endpage | + | en_US |
| dc.identifier.issue | 3 | en_US |
| dc.identifier.scopusquality | Q3 | |
| dc.identifier.startpage | 936 | en_US |
| dc.identifier.uri | https://dx.doi.org/10.3906/kim-1809-9 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12451/6938 | |
| dc.identifier.volume | 43 | en_US |
| dc.identifier.wosquality | N/A | |
| dc.indekslendigikaynak | Web of Science | |
| dc.indekslendigikaynak | Scopus | |
| dc.language.iso | en | |
| dc.publisher | TÜBİTAK | |
| dc.relation.ispartof | Turkish Journal of Chemistry | |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | |
| dc.rights | Attribution-NonCommercial-NoDerivs 3.0 United States | * |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/us/ | * |
| dc.subject | Silicon Chemistry | |
| dc.subject | Disilenide | |
| dc.subject | DFT | |
| dc.subject | Reaction Mechanism | |
| dc.title | A theoretical investigation on the activation of small molecules by a disilenide: a DFT prediction | |
| dc.type | Article |
