A Computational Study on a Strategy for Isolating a Stable Cyclopentadienyl Cation
This article was originally published as:
Iversen, K. J., Wilson, D. J., & Dutton, J. L. (2014). A computational study on a strategy for isolating a stable cyclopentadienyl cation. Chemistry: A European Journal, 20(43), 14132-14138. doi:10.1002/chem.201403748
A computational study has been carried out to examine the feasibility of generating a simple monocyclic cyclopentadienylcation that may be sufficiently stable to isolate and handle at ambient temperatures. Using judicious placement of electron-withdrawing groups (CF3) about the ring we have identified a derivative that may approach the stability of isolobal (and isolatable) borole rings, as evaluated by HOMO–LUMO and singlet–triplet gaps. These Cp+ derivatives may therefore be an attractive target for synthetic isolation.
Iversen, Kalon J.; Wilson, David J.; and Dutton, Jason L., "A Computational Study on a Strategy for Isolating a Stable Cyclopentadienyl Cation" (2014). Science and Mathematics Papers and Journal Articles. 72.