High-Level Systematic Ab Initio Comparison of Carbon- and Silicon-Centered SN2 Reactions

We characterize the stationary points along the Walden inversion, front-side attack, and double-inversion pathways of the X– + CH3Y and X– + SiH3Y [X, Y = F, Cl, Br, I] SN2 reactions using chemically accurate CCSD­(T)-F12b/aug-cc-pVnZ [n = D, T, Q] levels of theory. At the carbon center, Walden inve...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2021-11, Vol.125 (44), p.9645-9657
Hauptverfasser:	Dékány, Attila Á, Kovács, Gyula Z, Czakó, Gábor
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!