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

Publication date: Available online 3 May 2018 Source:Computational and Theoretical Chemistry Author(s): Cem Burak Yildiz 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. Graphical abstract

Source: Computational and Theoretical Chemistry - May 4, 2018 Category: Chemistry Source Type: research