Benchmark calculations of (29) Si-(1) H spin-spin coupling constants across double bond

Benchmark calculations of geminal and vicinal (29) Si-(1) H spin-spin coupling constants across double bond in three reference alkenylsilanes have been carried out at both DFT and SOPPA levels in comparison with experiment. At the former, four density functionals, B3LYP, B3PW91, PBE0 and KT3, were t...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Magnetic resonance in chemistry 2012-04, Vol.50 (4), p.278-283
Hauptverfasser:	Rusakov, Yury Yu, Krivdin, Leonid B, Nosova, Valentina M, Kisin, Alexander V
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!