Computational Study of Factors Controlling the Boat and Chair Transition States of Ireland-Claisen Rearrangements

Gul, ŞEREF; Schoenebeck, Franziska; Aviyente, Viktorya; Houk, K.

doi:10.1021/jo100033d

Computational Study of Factors Controlling the Boat and Chair Transition States of Ireland-Claisen Rearrangements

Gul Ş., Schoenebeck F., Aviyente V., Houk K. N.

JOURNAL OF ORGANIC CHEMISTRY, cilt.75, sa.6, ss.2115-2118, 2010 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 75 Sayı: 6
Basım Tarihi: 2010
Doi Numarası: 10.1021/jo100033d
Dergi Adı: JOURNAL OF ORGANIC CHEMISTRY
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.2115-2118
Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
İstanbul Üniversitesi Adresli: Hayır

Özet

The origins of the boat transition state preference in the Ireland-Claisen rearrangements Studied experimentally by Kishi and co-workers have been explored computationally with Density Functional Theory. Steric interactions in the chair transition states were identified as the principal reason for the boat transition state preference.