A Computational Study on a Strategy for Isolating a Stable Cyclopentadienyl Cation. Issue 43 (10th September 2014)

• Record Type: Journal Article
• Authors: Iversen, Kalon J.; Wilson, David J. D.; Dutton, Jason L.
• Is Part Of: Chemistry. Volume 20:Issue 43(2014)
• Page Start: 14132
• Page End: 14138
• Publication Date: 2014-09-10
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201403748
• Languages: English
• ISSNs: 0947-6539

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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.</p> </abstract>