A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study

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dc.contributor.authorYıldız, Cem Burak
dc.contributor.authorAzizoğlu, Akın
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T08:21:49Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T08:21:49Z
dc.date.issued2016
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractThe formation of silaspiropentane from addition of singlet silacyclopropylidene 1 and silacyclopropylidenoid 8 to ethylene has been investigated separately at the B3LYP, X3LYP, WB97XD, and M05–2X theories using the 6–31+G(d,p) basis set. The silacycloproylidenoid addition follows a stepwise route. In contrast, a concerted mechanism occurs for silacyclopropylidene addition. Moreover, the intramolecular rearrangements of silaspiropentane 9 to methylenesilacyclobutane 11 and 2-silaallene + ethylene 12 have been studied extensively. The required energy barrier for the isomerization of 9 to 10 was determined to be 44.0 kcal mol-1 at the B3LYP/6–31+G(d,p) level. After formation of 10, the rearrangement to methylenesilacyclobutane 12 is highly exergonic by -15.9 kcal mol-1, which makes this reaction promising. However, the conversion of 9 to 11 is calculated to be quite endergonic, by 26.5 kcal mol-1. © 2016, Springer-Verlag Berlin Heidelberg.
dc.identifier.doi10.1007/s00894-016-3016-y
dc.identifier.issn1610-2940
dc.identifier.issue7en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://dx.doi.org/10.1007/s00894-016-3016-y
dc.identifier.urihttps://hdl.handle.net/20.500.12451/2361
dc.identifier.volume22en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer Verlag
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAddition Reaction
dc.subjectDFT
dc.subjectSilacyclopropylidene
dc.subjectSilacyclopropylidenoid
dc.subjectSilaspiropentane
dc.titleA mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study
dc.typeArticle

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