Details
| Original language | English |
|---|---|
| Pages (from-to) | 854-857 |
| Number of pages | 4 |
| Journal | Journal of the American Chemical Society |
| Volume | 128 |
| Issue number | 3 |
| Early online date | 22 Dec 2005 |
| Publication status | Published - 1 Jan 2006 |
Abstract
It has often been postulated that the lowest energy enolic form of Acetylacetone (AcAc) assumes Cs symmetry, i.e., has a double-minimum potential possibly exhibiting a low barrier to internal proton transfer and not a single minimum, C2v. Recent theoretical calculations and experimental work support the Cs hypothesis but the literature on this fascinating molecule is divided. Toward this objective, the high-resolution rotational spectra of enolic acetylacetone and 3 isotopologues have been obtained, revealing C2v symmetry. The two methyl groups exhibit a very low barrier to internal rotation, thus making AcAc internally highly dynamic.
ASJC Scopus subject areas
- Chemical Engineering(all)
- Catalysis
- Chemistry(all)
- General Chemistry
- Biochemistry, Genetics and Molecular Biology(all)
- Biochemistry
- Chemical Engineering(all)
- Colloid and Surface Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Journal of the American Chemical Society, Vol. 128, No. 3, 01.01.2006, p. 854-857.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The C2v structure of enolic acetylacetone
AU - Caminati, Walther
AU - Grabow, Jens Uwe
PY - 2006/1/1
Y1 - 2006/1/1
N2 - It has often been postulated that the lowest energy enolic form of Acetylacetone (AcAc) assumes Cs symmetry, i.e., has a double-minimum potential possibly exhibiting a low barrier to internal proton transfer and not a single minimum, C2v. Recent theoretical calculations and experimental work support the Cs hypothesis but the literature on this fascinating molecule is divided. Toward this objective, the high-resolution rotational spectra of enolic acetylacetone and 3 isotopologues have been obtained, revealing C2v symmetry. The two methyl groups exhibit a very low barrier to internal rotation, thus making AcAc internally highly dynamic.
AB - It has often been postulated that the lowest energy enolic form of Acetylacetone (AcAc) assumes Cs symmetry, i.e., has a double-minimum potential possibly exhibiting a low barrier to internal proton transfer and not a single minimum, C2v. Recent theoretical calculations and experimental work support the Cs hypothesis but the literature on this fascinating molecule is divided. Toward this objective, the high-resolution rotational spectra of enolic acetylacetone and 3 isotopologues have been obtained, revealing C2v symmetry. The two methyl groups exhibit a very low barrier to internal rotation, thus making AcAc internally highly dynamic.
UR - http://www.scopus.com/inward/record.url?scp=31444433797&partnerID=8YFLogxK
U2 - 10.1021/ja055333g
DO - 10.1021/ja055333g
M3 - Article
AN - SCOPUS:31444433797
VL - 128
SP - 854
EP - 857
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 3
ER -