Cycloaddition reactions of silacyclopropylidenoids to ethylene

Basit Öğe Kaydı
dc.contributor.authorYıldız, Cem Burak
dc.contributor.authorAzizoğlu, Akın
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T08:26:17Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T08:26:17Z
dc.date.issued2018
dc.departmentAksaray Teknik Bilimler Yüksekokulu
dc.description.abstractThe cycloaddition reactions of silacyclopropylidenoids (C2H4SiXLi, X = F, Cl, Br) to ethylene have been investigated separately to gain insights into halogen and solvation effects on the energetic of the proposed reactions at the B3LYP/6-311+G(d, p) level of theory. The calculations reveal that the addition of silacyclopropylidenoids to ethylene occurs via stepwise mechanisms. The required initial energy barriers for the conversion of silacyclopropylidenoids to silaspiropentanes are determined to be ?G = 77.4 kJ/mol, 9.6 kJ/mol, and 9.2 kJ/mol for F, Cl, and Br, respectively. Furthermore, the gas phase calculations show that the reactions are not spontaneous at room temperature, whereas those of THF solvated models indicate that the formations of silaspiropentanes are spontaneous in the cases of X = Br and Cl. Additionally, the findings show that the silacyclopropylidene addition to ethylene is determined to be exergonic in both gas and THF phases by ?G = - 42.6 kJ/mol and -39.3 kJ/mol, respectively. © 2018 ACG Publications. All rights reserved.
dc.description.sponsorshipThis work was partially supported by Aksaray University (BAP–2016–024) and TUBITAK (Grant No: KBAG-212T049).
dc.identifier.doi10.25135/acg.oc.36.17.07.043
dc.identifier.endpage52en_US
dc.identifier.issn1307-6175
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage46en_US
dc.identifier.urihttps://dx.doi.org/10.25135/acg.oc.36.17.07.043
dc.identifier.urihttps://hdl.handle.net/20.500.12451/3144
dc.identifier.volume11en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherACG Publications
dc.relation.ispartofOrganic Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectDFT
dc.subjectReaction Mechanism
dc.subjectSilacyclopropylidenoids
dc.subjectSilaspiropentane
dc.subjectSilylenoid
dc.titleCycloaddition reactions of silacyclopropylidenoids to ethylene
dc.typeArticle

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
Küçük Resim
İsim:
yildiz-cem burak-2018.pdf
Boyut:
2.99 MB
Biçim:
Adobe Portable Document Format
Açıklama:
Tam Metin / Full Text
İndir

Koleksiyon

Makale Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu