Journal
JOURNAL OF ORGANIC CHEMISTRY
Volume 79, Issue 12, Pages 5412-5419Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jo402814c
Keywords
-
Categories
Funding
- Deutsche Forschungsgemeinschaft
- Fonds der Chemischen Industrie
- Russian-German Cooperation Project (Russian Foundation for Basic Research) [12-03-91333-NNIO_a, DFG OB 28/22-1]
Ask authors/readers for more resources
The tautomeric and structural properties of acetylacetone, CH3C(O)CH2C(O)CH3, have been studied by gas-phase electron diffraction (GED) and quantum chemical calculations (B3LYP and MP2 approximation with different basis sets up to aug-cc-pVTZ). The analysis of GED intensities resulted in the presence of 100(3)% of the enol tautomer at 300(5) K and 64(5)% of the enol at 671(7) K. The enol tautomer possesses C-s symmetry with a planar ring and strongly asymmetric hydrogen bond. The diketo form possesses C-2 symmetry. The experimental geometric parameters of both tautomeric forms are reproduced very closely by B3LYP/aug-cc-pVTZ and MP2/cc-pVTZ methods.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available