Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 854-857 |
| Seitenumfang | 4 |
| Fachzeitschrift | Journal of the American Chemical Society |
| Jahrgang | 128 |
| Ausgabenummer | 3 |
| Frühes Online-Datum | 22 Dez. 2005 |
| Publikationsstatus | Veröffentlicht - 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 Sachgebiete
- Chemische Verfahrenstechnik (insg.)
- Katalyse
- Chemie (insg.)
- Allgemeine Chemie
- Biochemie, Genetik und Molekularbiologie (insg.)
- Biochemie
- Chemische Verfahrenstechnik (insg.)
- Kolloid- und Oberflächenchemie
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in: Journal of the American Chemical Society, Jahrgang 128, Nr. 3, 01.01.2006, S. 854-857.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › 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 -