Revisiting a Classic Carbocation – DFT, Coupled-Cluster, and ab initio Molecular Dynamics Computations on Barbaralyl Cation Formation and Rearrangements

Chem. Sci., 2024, Accepted Manuscript
DOI: 10.1039/D4SC04829F, Edge Article

Open Access

&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Wentao Guo, Wang-Yeuk Kong, Dean J Tantillo
Density functional theory computations were used to model the formation and rearrangement of the barbaralyl cation (C9H9+). Two highly delocalized minima were located for C9H9+, one of Cs symmetry and…
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