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  Exploring the Limits of Intramolecular London Dispersion Stabilization with Bulky Dispersion Energy Donors in Alkane Solution

Schümann, J. M., Ochmann, L., Becker, J., Altun, A., Harden, I., Bistoni, G., et al. (2023). Exploring the Limits of Intramolecular London Dispersion Stabilization with Bulky Dispersion Energy Donors in Alkane Solution. Journal of the American Chemical Society, 145(4), 2093-2097. doi:10.1021/jacs.2c13301.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000C-9646-C Version Permalink: https://hdl.handle.net/21.11116/0000-000C-9647-B
Genre: Journal Article

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 Creators:
Schümann, Jan M.1, Author
Ochmann, Lukas1, Author
Becker, Jonathan2, Author
Altun, Ahmet3, Author           
Harden, Ingolf3, Author           
Bistoni, Giovanni3, 4, Author           
Schreiner, Peter R.1, Author
Affiliations:
1Institute of Organic Chemistry, Justus Liebig University, Heinrich-Buff-Ring 17, 35392 Giessen, Germany, ou_persistent22              
2Institute of Analytical and Inorganic Chemistry, Justus Liebig University, Heinrich-Buff-Ring 17, 35392 Giessen, Germany, ou_persistent22              
3Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541703              
4Dipartmento di Chimica, Biologia e Biotechnologie, Università Degli Studi Di Perugia, Via Elce di sotto, 8, 06123 Perugia, Italy, ou_persistent22              

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 Abstract: We present an experimental study of a cyclooctatetraene-based molecular balance disubstituted with increasingly bulky tert-butyl (tBu), adamantyl (Ad), and diamantyl (Dia) substituents in the 1,4-/1,6-positions for which we determined the valence-bond shift equilibrium in n-hexane (hex), n-octane (oct), and n-dodecane (dod). Computations including implicit and explicit solvation support our temperature-dependent NMR equilibrium measurements indicating that the more sterically crowded 1,6-isomer is always favored, irrespective of solvent, and that the free energy is quite insensitive to substituent size.

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Language(s): eng - English
 Dates: 2022-12-132023-01-232023-02-01
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jacs.2c13301
 Degree: -

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Title: Journal of the American Chemical Society
  Other : JACS
  Abbreviation : J. Am. Chem. Soc.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 145 (4) Sequence Number: - Start / End Page: 2093 - 2097 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870