Azoles and azines. 62. Structure of 2-aryl-1,3-oxazine-4,6-diones
/sup 1/H, /sup 13/C NMR, IR, and UV spectra have been studied for solutions of a number of potentially tautomeric 2-aryl-1,3-oxazine-4,6-diones and their 5-methyl substituted analogs with variation of substituent at the para position of the benzene ring, as well as compounds with a fixed structure that simulates possible tautomeric forms. The data have been compared with the results of quantum chemical calculations carried out in SSO MO LCAO approximation by the CNO, CNDO/2, and MPNDO/3 methods. In DMSO and THF solution the test compounds exist predominantly as 2-aryl-4-hydroxy-6H-1,3-oxazin-6-ones. The para substituent in the benzene ring does not affect the composition of the tautomer mixture significantly.
- Research Organization:
- Leningrad Pharmaceutical Chemistry Institute (USSR)
- OSTI ID:
- 7159575
- Journal Information:
- Chem. Heterocycl. Compd. (Engl. Transl.); (United States), Journal Name: Chem. Heterocycl. Compd. (Engl. Transl.); (United States) Vol. 23:3; ISSN CHCCA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
AZINES
CARBON 13
CARBON ISOTOPES
CHEMICAL SHIFT
COMPUTERIZED SIMULATION
DMSO
EVEN-ODD NUCLEI
FURANS
HETEROCYCLIC COMPOUNDS
HYDROGEN 1
HYDROGEN ISOTOPES
INFRARED SPECTRA
ISOMERS
ISOTOPES
KETONES
LCAO METHOD
LIGHT NUCLEI
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
NMR SPECTRA
NUCLEI
ODD-EVEN NUCLEI
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
QUANTUM MECHANICS
SIMULATION
SPECTRA
STABLE ISOTOPES
STRUCTURAL CHEMICAL ANALYSIS
SULFOXIDES
TETRAHYDROFURAN
ULTRAVIOLET SPECTRA