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Molecular structure and electronic spectrum of ellagic acid: Semiempirical molecular orbital calculations

✍ Scribed by Tsuguo Sato; Masahiro Kataoka

Publisher: Journal of Heterocyclic Chemistry
Year: 1997
Tongue: English
Weight: 194 KB
Volume: 34
Category: Article
ISSN: 0022-152X
DOI: 10.1002/jhet.5570340253

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✦ Synopsis

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 interpret the experimental uv‐vis spectroscopic data. The results of the PM3 and CNDO/S calculations have been in good agreement with the experimental data.

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