title: A computational study on a strategy for isolating a stable cyclopentadienyl cation.
abstract: A computational study has been carried out to examine the feasibility of generating a simple monocyclic cyclopentadienyl cation 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.
authors.affiliation: Department of Chemistry, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria 3086 (Australia).
authors.forename: Kalon J
authors.initials: KJ
authors.lastname: Iversen
authors.forename: David J D
authors.initials: DJ
authors.lastname: Wilson
authors.forename: Jason L
authors.initials: JL
authors.lastname: Dutton
keywords: antiaromaticity; carbocations; theoretical chemistry