Ab Initio Study of Cyclobutane:  Molecular Structure, Ring-Puckering Potential, and Origin of the Inversion Barrier

The structure and ring-puckering properties of cyclobutane and its perdeuterated isotopomer are studied using high-level ab initio methods and complete basis set extrapolations. Calculations reveal significant coupling between the ring-puckering (θ) and CH2-rocking (α) motions, with equilibrium angl...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-02, Vol.109 (4), p.635-642
Hauptverfasser:	Glendening, Eric D., Halpern, Arthur M.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!