Molecular structure and electronic spect
โ
Tsuguo Sato; Masahiro Kataoka
๐
Article
๐
1997
๐
Journal of Heterocyclic Chemistry
๐
English
โ 194 KB
๐ 1 views
## Abstract The molecular structure of ellagic acid has been optimized by using PM3 semiempirical MO method. Ellagic acid has been calculated to be planar with the molecular symmetry of __C__~2h~. The lactone carbonyl groups are not tilted from the molecular plane. CNDO/S MO method has been used to