Computational study of homogenous gold-catalyzed oxime-oxime rearrangement: Balci-Guven rearrangement
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Tarih
2020
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer/Plenum Publishers
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Treatment of N-propargylated pyrrole aldoxime derivatives with gold-based catalyst unexpectedly resulted in oxime-oxime rearrangement, which led to ketoximes. This type of reorganization has not been previously observed in the literature and represents a new rearrangement called the Balci-Guven rearrangement. Based on the experimental findings, the proposed mechanistic pathway was studied. Density functional theory calculations employing wb97xd, m062x, and m06 hybrid functional methods were used to locate and discuss the energetics of the intermediates and the transition states of this rearrangement.
Açıklama
Anahtar Kelimeler
Oxime-oxime rearrangement, Density functional theory, Gold-catalyzed reaction, Aldoxime-ketoxime transformation
Kaynak
Structural Chemistry
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
31
Sayı
5
