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A Computational Study on a Strategy for Isolating a Stable Cyclopentadienyl Cation
Author(s) -
Iversen Kalon J.,
Wilson David J. D.,
Dutton Jason L.
Publication year - 2014
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201403748
Subject(s) - cyclopentadienyl complex , ring (chemistry) , singlet state , homo/lumo , derivative (finance) , chemistry , computational chemistry , combinatorial chemistry , photochemistry , molecule , organic chemistry , physics , quantum mechanics , catalysis , financial economics , economics , excited state
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 (CF 3 ) 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.
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