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• W2800287130 abstract "Abstract Possible concerted 1,3-dipolar cycloaddition reactions of element-hydrogen containing silaimine, phosphasilene, and arsasilene structures (CH3)HSi 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." @default.
• W2800287130 created "2018-05-17" @default.
• W2800287130 creator A5078937085 @default.
• W2800287130 date "2018-06-01" @default.
• W2800287130 modified "2023-09-24" @default.
• W2800287130 title "Oxidation of hydro-silaimine, phosphasilene, and arsasilene structures (CH3)HSi E(CH3) (E: N, P, or As) via concerted 1,3-dipolar cycloaddition of nitrous oxide: A DFT study" @default.
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• W2800287130 doi "https://doi.org/10.1016/j.comptc.2018.05.003" @default.
• W2800287130 hasPublicationYear "2018" @default.
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