A semiempirical SCF-MO study of the tautomeric forms of 3-acetyl tetronic- and tetramic acids.
A number of tautomeric geometries of 3-acetyl tetramic acid and 3-acetyl tetronic acid were examined using the AM1 and PM3 methods. The results are compared with experimental data and with studies using MNDO and older methods, with the conclusion that both AM1 and PM3 provide satisfactory models of the behaviour of these species.
Department of Chemistry, Imperial College, London, U.K.
H B
HB
Broughton
P R
PR
Woodward
D005663:Furans; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011758:Pyrroles; D011760:Pyrrolidinones
D005663:Furans; D011758:Pyrroles; D011760:Pyrrolidinones; C066005:3-acetyltetronic acid; C066006:3-acetyltetramic acid; C009435:tetramic acid