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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dc.contributor.authorYıldız, Cem Burak
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T08:25:50Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T08:25:50Z
dc.date.issued2018
dc.departmentAksaray Teknik Bilimler Meslek Yüksekokulu
dc.description.abstractPossible 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.
dc.description.sponsorshipFinancial support by the Aksaray University coordinatorship of scientific research projects (Grant No. 2017-036 ) is gratefully acknowledged. The author wishes to express his thanks to the reviewer for valuable comments that improved quality of the manuscript and Joaquim Maria Rius Bartra for useful discussions on the manuscript. Appendix A
dc.identifier.doi10.1016/j.comptc.2018.05.003
dc.identifier.endpage53en_US
dc.identifier.issn2210-271X
dc.identifier.scopusqualityQ2
dc.identifier.startpage47en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.comptc.2018.05.003
dc.identifier.urihttps://hdl.handle.net/20.500.12451/3095
dc.identifier.volume1134en_US
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofComputational and Theoretical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT
dc.subjectMain-Group Species
dc.subjectNitrous Oxide
dc.subjectReaction Mechanism
dc.subjectSmall Molecule Activation
dc.titleOxidation 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
dc.typeArticle

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