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A Computational Study on a Strategy for Isolating a Stable Cyclopentadienyl Cation

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avondale-bepress.context-key6916435
avondale-bepress.submission-pathsci_math_papers/72
avondale.facultyScience
avondale.reporting.isPeerReviewedPeer Reviewed
avondale.reporting.versionPublished Version
dc.contributor.authorDutton, Jason L.
dc.contributor.authorWilson, David J.
dc.contributor.authorIversen, Kalon J.
dc.date.accessioned2023-11-01T00:22:33Z
dc.date.available2023-11-01T00:22:33Z
dc.date.issued2014-10-20
dc.date.submitted2015-03-29T23:18:24Z
dc.description.abstract<p>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.</p>
dc.identifier.citation<p>Iversen, K. J., Wilson, D. J., & Dutton, J. L. (2014). A computational study on a strategy for isolating a stable cyclopentadienyl cation. <em>Chemistry: A European Journal, 20</em>(43), 14132-14138. doi:10.1002/chem.201403748</p>
dc.identifier.doihttps://doi.org/10.1002/chem.201403748
dc.identifier.issn0947-6539
dc.identifier.urihttps://research.avondale.edu.au/handle/1897/06916435
dc.language.isoen_us
dc.provenance<p>This article was originally published as:</p> <p>Iversen, K. J., Wilson, D. J., & Dutton, J. L. (2014). A computational study on a strategy for isolating a stable cyclopentadienyl cation. <em>Chemistry: A European Journal, 20</em>(43), 14132-14138. doi:10.1002/chem.201403748</p> <p>ISSN:1521-3765</p>
dc.relation.ispartofChemistry: A European Journal
dc.rights<p>Due to copyright restrictions this article is unavailable for download.</p>
dc.subjectantiaromaticity
dc.subjectcarbocations
dc.subjecttheoretical chemistry
dc.titleA Computational Study on a Strategy for Isolating a Stable Cyclopentadienyl Cation
dc.typeJournal Article

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