Ab initio conformational maps in the gas phase and aqueous solution for a prototype of the glycosidic linkage
| Autor: | C. da Silva, Murillo J. S. do Nascimento |
|---|---|
| Rok vydání: | 2004 |
| Předmět: |
chemistry.chemical_classification
Quantitative Biology::Biomolecules Aqueous solution Anomeric effect Ab initio Solvation Thermodynamics Glycosidic bond chemistry Computational chemistry Potential energy surface Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Conformational isomerism |
| Zdroj: | Theoretical Chemistry Accounts. 112 |
| ISSN: | 1432-2234 1432-881X |
| DOI: | 10.1007/s00214-004-0590-3 |
| Popis: | Ab initio conformational maps for methoxyethoxymethane (MEM) in both the gas phase and aqueous solution have been constructed using two different approaches. The results obtained allow us to conclude that a rigid conformational map is able to predict the regions of the minima, in the potential energy surface of MEM, in full agreement with those found in the relaxed conformational map, in both phases studied. This is a good indication that ab initio rigid conformational maps may be reliably used to sort the stablest conformers of disaccharides in aqueous solution. Besides that, in the MEM case, the solvation effects do not give rise to any new local minimum in its potential energy surface, but just change the relative energies of the stablest conformers found in the gas phase. This may be an indication that even in aqueous solution the anomeric effect is still the determinant effect defining the conformation of the molecule. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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