SPECTROSCOPIC AND QUANTUM-CHEMICAL INVESTIGATION OF ENOL-ENOL TAUTOMERISM OF 2-ACETYLTETRONIC ACID

Authors
AVAKYAN VG GROMAK VV YATSENKO AE SHCHEGOLIKHIN AN KUBASOVA NA
Citation
Vg. Avakyan et al., SPECTROSCOPIC AND QUANTUM-CHEMICAL INVESTIGATION OF ENOL-ENOL TAUTOMERISM OF 2-ACETYLTETRONIC ACID, Russian chemical bulletin, 44(6), 1995, pp. 1005-1010
Citations number
20
Categorie Soggetti
Chemistry
Journal title
Russian chemical bulletin → ACNP
ISSN journal
10665285
Volume
44
Issue
6
Year of publication
1995
Pages
1005 - 1010
Database
ISI
SICI code
1066-5285(1995)44:6<1005:SAQIOE>2.0.ZU;2-8
Abstract
Vibratonal spectra of 2-acetyltetronic acid (ATA) (3-acetyloxolane-2,4 -dione) were investigated in different aggregate states. Ab initio qua ntum chemical calculations (3-21G basis set) of 2-formyltetronic acid as analogue of ATA and semi empirical calculation of ATA were carried out. The tautomeric forms of ATA can be arranged in the following seri es with respect to thermodynamic stability (in decresing order): 1a, 1 b, 2a, 2b.