## 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
Predictive Molecular Orbital Calculations in Organic Chemistry
β Scribed by Prof. Dr. Joseph J. Dannenberg
- Publisher
- John Wiley and Sons
- Year
- 1976
- Tongue
- English
- Weight
- 786 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0044-8249
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Symmetry and group theory provide us with a rigorous method for the description of the geometry of objects by describing the patterns in their structure. In chemistry it is a powerful concept that underlies many apparently disparate phenomena. Symmetry allows us to accurately describe the types of b
## Abstract In this report, we present a computational methodology for the pKa prediction of proteins, based on linearβscaling molecular orbital calculations for their solutionβconformations obtained from NMR measurements. The method is used to predict the pKa values of five carboxylic acids (Asp7,