Experimental and Theoretical Study of the Metallotropic Migrations in Cyclooctatetraeneosmiumtricarbonyl

Experimental and Theoretical Study of the Metallotropic Migrations in Cyclooctatetraeneosmiumtricarbonyl

Experimental verification of the mechanism of metallotropic migrations in cyclooctatetraeneosmiumtricarbonyl (3) by means of 2D EXSY NMR spectroscopy confirmed the mechanism of [1,2]-Os shifts with low activation barrier (E A = 5.9 ± 0.2 kcal mol-1, ln A = 32 ± 1). Transition-state structure for thi...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The journal of physical chemistry. B 2005-06, Vol.109 (25), p.12498-12502
Hauptverfasser: Gridnev, Ilya D, Zhanpeisov, Nurbosyn U, del Rosario, Mia Karenina C
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:Experimental verification of the mechanism of metallotropic migrations in cyclooctatetraeneosmiumtricarbonyl (3) by means of 2D EXSY NMR spectroscopy confirmed the mechanism of [1,2]-Os shifts with low activation barrier (E A = 5.9 ± 0.2 kcal mol-1, ln A = 32 ± 1). Transition-state structure for this rearrangement obtained at the B3LYP/SDD level of theory testifies for the activation energy of 6.5 kcal mol-1 and supports well the selective [1,2]-Os shifts observed for 3.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp050526b