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Mendeleev Communications, 1993, Volume 3, Issue 3, Pages 100–102
DOI: https://doi.org/10.1070/MC1993v003n03ABEH000242
(Mi mendc5285)
 

This article is cited in 32 scientific papers (total in 32 papers)

What is the Preferred Structure of the Singlet Cyclopentadienyl Cation?

M. N. Glukhovtsev, B. Reindl, P. Schleyer

Institut für Organische Chemie, Friedrich Alexander Universität Erlangen-Nürnberg, Erlangen, Germany
Abstract: Pseudorotation of the singlet cyclopentadienyl cation (a C2v, ′ethylene′-type structure 2) proceeds through the ′allylic′-type C2v singlet 3 as the transition state with an extremely low barrier [0.09] kcal mol–1 at MP4SDTQ/6–31G(2d,p)//MP2(full)/6–13G*] and the C5H5+ nuclear configuration oscillates among the degenerate C2v minima 2,2a,2b, etc.
Document Type: Article
Language: English


Citation: M. N. Glukhovtsev, B. Reindl, P. Schleyer, “What is the Preferred Structure of the Singlet Cyclopentadienyl Cation?”, Mendeleev Commun., 3:3 (1993), 100–102
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  • https://www.mathnet.ru/eng/mendc/v3/i3/p100
  • This publication is cited in the following 32 articles:
    1. K. S. Kharnaior, Asit K. Chandra, R. H. Duncan Lyngdoh, “Generation, structures, relative energies, and isomerization reactions of C5H5+ cations”, J Mol Model, 27:8 (2021)  crossref
    2. Rabia Ayub, Kjell Jorner, Henrik Ottosson, “The Silacyclobutene Ring: An Indicator of Triplet State Baird-Aromaticity”, Inorganics, 5:4 (2017), 91  crossref
    3. Raakhi Gupta, R.K. Bansal, “Aromaticity/antiaromaticity of phospha-analogues of carbocyclic ions: A DFT investigation”, Computational and Theoretical Chemistry, 1076 (2016), 1  crossref
    4. David W. Small, Eric J. Sundstrom, Martin Head-Gordon, “Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory”, The Journal of Chemical Physics, 142:2 (2015)  crossref
    5. Po-Kam Lo, Kai-Chung Lau, “High-Level ab Initio Predictions for the Ionization Energy, Electron Affinity, and Heats of Formation of Cyclopentadienyl Radical, Cation, and Anion, C5H5/C5H5+/C5H5–”, J. Phys. Chem. A, 118:13 (2014), 2498  crossref
    6. Martin Rosenberg, Christian Dahlstrand, Kristine Kilså, Henrik Ottosson, “Excited State Aromaticity and Antiaromaticity: Opportunities for Photophysical and Photochemical Rationalizations”, Chem. Rev., 114:10 (2014), 5379  crossref
    7. Orbital Interactions in Chemistry, 2013, 241  crossref
    8. Wenli Zou, Michael Filatov, Dieter Cremer, “Bondpseudorotation, Jahn‐Teller, and pseudo‐Jahn‐Teller effects in the cyclopentadienyl cation and its pentahalogeno derivatives”, Int J of Quantum Chemistry, 112:20 (2012), 3277  crossref
    9. K. Harikrishna Reddy, Dandamudi Usharani, John F. Nixon, Eluvathingal D. Jemmis, “Structure and Bonding in Stannadiphospholes and their Dianions SnC2P2R2m (R=H, tBu m=0, -2): A Comparative Study with C5H5+ and C5H5- Analogues”, Chemistry A European J, 17:33 (2011), 9142  crossref
    10. Holger Braunschweig, Thomas Kupfer, “Recent developments in the chemistry of antiaromatic boroles”, Chem. Commun., 47:39 (2011), 10903  crossref
    11. Dandamudi Usharani, Anne Poduska, John F. Nixon, Eluvathingal D. Jemmis, “Electronic Structure and Bonding in Neutral and Dianionic Boradiphospholes: R′BC2P2R2 (R=H, tBu, R′=H, Ph)”, Chemistry A European J, 15:34 (2009), 8429  crossref
    12. Holger Braunschweig, Israel Fernández, Gernot Frenking, Thomas Kupfer, “Structural Evidence for Antiaromaticity in Free Boroles”, Angew Chem Int Ed, 47:10 (2008), 1951  crossref
    13. Holger Braunschweig, Israel Fernández, Gernot Frenking, Thomas Kupfer, “Struktureller Nachweis der Antiaromatizität in freien Borolen”, Angewandte Chemie, 120:10 (2008), 1977  crossref
    14. H. J. Wörner, F. Merkt, “Diradicals, antiaromaticity, and the pseudo-Jahn-Teller effect: Electronic and rovibronic structures of the cyclopentadienyl cation”, The Journal of Chemical Physics, 127:3 (2007)  crossref
    15. Dimitrios A. Pantazis, John E. McGrady, Jason M. Lynam, Christopher A. Russell, Michael Green, “Structure and bonding in the isoelectronic series CnHnP5-n+: is phosphorus a carbon copy?”, Dalton Trans., 2004, no. 14, 2080  crossref
    16. Nabila Suad Lokbani-Azzouz, Abdou Boucekkine, Jean-Yves Saillard, “A density functional theory investigation of the polytopal rearrangements of nido square-based pyramidal clusters: the C3B2H5- case”, Journal of Molecular Structure: THEOCHEM, 664-665 (2003), 183  crossref
    17. Thomas Müller, “Comment on the X-Ray Structure of Pentamethylcyclopentadienyl Cation”, Angew. Chem. Int. Ed., 41:13 (2002), 2276  crossref
    18. Thomas Müller, “Comment on the X-Ray Structure of Pentamethylcyclopentadienyl Cation”, Angew. Chem., 114:13 (2002), 2380  crossref
    19. Zheng-wang Qu, Hui Zhu, Ze-sheng Li, Qi-yuan Zhang, “Theoretical study on the mechanism of the reaction: HCCCH2++C2H2→c-C3H3++C2H2”, Chemical Physics Letters, 336:3-4 (2001), 325  crossref
    20. N.S. Lokbani-Azzouz, K. Costuas, J.-F. Halet, J.-Y. Saillard, “A density functional theory investigation of the polytopal rearrangement of square-based pyramidal clusters: C5H5+, P5+ and Sb5+”, Journal of Molecular Structure: THEOCHEM, 571:1-3 (2001), 1  crossref
    Citing articles in Google Scholar: Russian citations, English citations
    Related articles in Google Scholar: Russian articles, English articles
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