Journalartikel

Jahr der Veröffentlichung: 2006

Seiten: 3635-3638

Zeitschrift: Organic Letters

Bandnummer: 8

Heftnummer: 17

ISSN: 1523-7060

DOI Link: https://doi.org/10.1021/ol0610486

Verlag: American Chemical Society

Abstract: 
Several DFT methods were found to be unreliable for computing hydrocarbon isomer energy differences. The errors grow with system size up to 20 kcal mol(-1) for the relative energies of the (CH)(12) isomers; octahedrane is the most stable (CH)(12) hydrocarbon. While DFT geometries generally are good, problems arise for structures with single bonds only, especially for small rings. We recommend the use of higher level, non-DFT energy single points computed at DFT-optimized structures.

Harvard-Zitierstil: Schreiner, P., Fokin, A., Pascal, R. and de Meijere, A. (2006) Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences, Organic Letters, 8(17), pp. 3635-3638. https://doi.org/10.1021/ol0610486

APA-Zitierstil: Schreiner, P., Fokin, A., Pascal, R., & de Meijere, A. (2006). Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences. Organic Letters. 8(17), 3635-3638. https://doi.org/10.1021/ol0610486