| Popis: |
The structures of a number of organic molecules have been modeled, both in vacuo and in a solvent environment. The differences between the minimum energy structures in the two environments are conformational in nature and stem primarily from hydrogen bonding. In polar solvents such as water, external hydrogen bonding tends to supplant all but the strongest intramolecular hydrogen bonds. Wherever intramolecular hydrogen bonds controlled the conformation in vacuo, but were destroyed in water, conformational changes were observed. The changes, however, are not usually major. These results have been generally supported by ab initio calculations. |
