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Semiempirical molecular orbital calculations on boranes

โœ Scribed by Brian G. Ramsey; Hirotoshi Ito

Publisher
Springer
Year
1970
Tongue
English
Weight
553 KB
Volume
17
Category
Article
ISSN
1432-2234

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Molecular structure and electronic spectrum of ellagic acid: Semiempirical molecular orbital calculations
โœ Tsuguo Sato; Masahiro Kataoka ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› Journal of Heterocyclic Chemistry ๐ŸŒ English โš– 194 KB ๐Ÿ‘ 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