Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences - Research portal of Justus Liebig University Giessen:

Journal article

Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences

Authors list: Schreiner, PR; Fokin, AA; Pascal, RA; de Meijere, A

Publication year: 2006

Pages: 3635-3638

Journal: Organic Letters

Volume number: 8

Issue number: 17

ISSN: 1523-7060

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

Publisher: 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.

Authors/Editors

- Uni.-Prof. Dr. Peter Richard Schreiner, PhD

Citation Styles

Harvard Citation style: 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 Citation style: 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

SDG Areas

3 Good health and well-being