Oxidation of hydro-silaimine, phosphasilene, and arsasilene structures (CH3)HSi[dbnd]E(CH3) (E: N, P, or As) via concerted 1,3-dipolar cycloaddition of nitrous oxide: A DFT study
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Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier B.V.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Possible concerted 1,3-dipolar cycloaddition reactions of element-hydrogen containing silaimine, phosphasilene, and arsasilene structures (CH3)HSi[dbnd]E(CH3) (denoted as SiE, E = N, P, As) with nitrous oxide (N2O) were investigated at the WB97XD/cc-pVTZ level of theory. In all cases, the nature of E atom determines the kinetic of the reactions. Thereby, the reactivity order of SiE structures toward N2O was observed to be SiAs > SiP>SiN, as it is evident from the calculated energy barriers. All the potential products (3SiE-9SiE) were found to have exergonic formation energies. Among them, the pathways to generate the heavier ketones (3SiE) are more likely to appear due to lower energy barriers. © 2018 Elsevier B.V.
Açıklama
Anahtar Kelimeler
DFT, Main-Group Species, Nitrous Oxide, Reaction Mechanism, Small Molecule Activation
Kaynak
Computational and Theoretical Chemistry
WoS Q Değeri
Scopus Q Değeri
Q2
Cilt
1134
