Yıldız, Cem Burak13.07.20192019-07-1613.07.20192019-07-1620182210-271Xhttps://dx.doi.org/10.1016/j.comptc.2018.05.003https://hdl.handle.net/20.500.12451/3095Possible 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.eninfo:eu-repo/semantics/closedAccessDFTMain-Group SpeciesNitrous OxideReaction MechanismSmall Molecule ActivationArticle1134475310.1016/j.comptc.2018.05.003Q2