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1997•Journal of Heterocyclic ChemistryRequires access

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

Tsuguo Satō, Masahiro Kataoka

Open publisher page 9 citations

Abstract

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 C2h. 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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What this paper is about

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 C2h. 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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Available abstract

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 C2h. 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.

Key concepts: Chemistry, Ellagic acid, Molecular orbital, Computational chemistry, Spectrum (functional analysis), Electronic structure, Fragment molecular orbital, Stereochemistry

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