Journalartikel
Autorenliste: Bremer, M; Untenecker, H; Gunchenko, PA; Fokin, AA; Schreiner, PR
Jahr der Veröffentlichung: 2015
Seiten: 6520-6524
Zeitschrift: The Journal of Organic Chemistry
Bandnummer: 80
Heftnummer: 12
ISSN: 0022-3263
DOI Link: https://doi.org/10.1021/acs.joc.5b00845
Verlag: American Chemical Society
Disproving a long C–C-bond textbook example: The reported 1.643 Å C–C
Abstract:
bond in 5-cyano-1,3-dehydroadamantane was redetermined and “only”
amounts to 1.584 Å. While this value is well reproduced with ab initio
methods, some common DFT approaches perform poorly and are only
consistent with CCSD(T)/cc-pVTZ optimizations for noninverted carbons.
Large deviations from experiment were also found for other molecules
with atypical electron density distributions, e.g., cubane,
bicyclo[2.2.0]hexane, and bicyclo[2.1.0]- and bicyclo[1.1.1]pentane,
thereby presenting challenging structures for some DFT implementations.
Zitierstile
Harvard-Zitierstil: Bremer, M., Untenecker, H., Gunchenko, P., Fokin, A. and Schreiner, P. (2015) Inverted Carbon Geometries: Challenges to Experiment and Theory, The Journal of Organic Chemistry, 80(12), pp. 6520-6524. https://doi.org/10.1021/acs.joc.5b00845
APA-Zitierstil: Bremer, M., Untenecker, H., Gunchenko, P., Fokin, A., & Schreiner, P. (2015). Inverted Carbon Geometries: Challenges to Experiment and Theory. The Journal of Organic Chemistry. 80(12), 6520-6524. https://doi.org/10.1021/acs.joc.5b00845