Oxidation of hydro-silaimine, phosphasilene, and arsasilene structures (CH3)HSiE(CH3) (E: N, P, or As) via concerted 1,3-dipolar cycloaddition of nitrous oxide: A DFT study

Publication date: 15 June 2018 Source:Computational and Theoretical Chemistry, Volume 1134 Author(s): Cem Burak Yildiz Possible concerted 1,3-dipolar cycloaddition reactions of element-hydrogen containing silaimine, phosphasilene, and arsasilene structures (CH3)HSiE(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. Graphical abstract

Source: Computational and Theoretical Chemistry - May 9, 2018 Category: Chemistry Source Type: research