Journalartikel

Jahr der Veröffentlichung: 2021

Seiten: 41-45

Zeitschrift: Journal of the American Chemical Society

Bandnummer: 143

Heftnummer: 1

ISSN: 0002-7863

DOI Link: https://doi.org/10.1021/jacs.0c09597

Verlag: American Chemical Society

Abstract: 

We present a comprehensive experimental study of a di-t-butyl-substituted cyclooctatetraene-based molecular balance to measure the effect of 16 different solvents on the equilibrium of folded versus unfolded isomers. In the folded 1,6-isomer, the two t-butyl groups are in close proximity (H···H distance ≈ 2.5 Å), but they are far apart in the unfolded 1,4-isomer (H···H distance ≈ 7 Å). We determined the relative strengths of these noncovalent intramolecular σ-σ interactions via temperature-dependent nuclear magnetic resonance measurements. The origins of the interactions were elucidated with energy decomposition analysis at the density functional and ab initio levels of theory, pinpointing the predominance of London dispersion interactions enthalpically favoring the folded state in any solvent measured.

Harvard-Zitierstil: Schümann, J., Wagner, J., Eckhardt, A., Quanz, H. and Schreiner, P. (2021) Intramolecular London Dispersion Interactions Do Not Cancel in Solution, Journal of the American Chemical Society, 143(1), pp. 41-45. https://doi.org/10.1021/jacs.0c09597

APA-Zitierstil: Schümann, J., Wagner, J., Eckhardt, A., Quanz, H., & Schreiner, P. (2021). Intramolecular London Dispersion Interactions Do Not Cancel in Solution. Journal of the American Chemical Society. 143(1), 41-45. https://doi.org/10.1021/jacs.0c09597