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Abstract
The potential energy surface of ,-hydroxybutyric acid was investigated by means of ab initio 4-31 G SCF calculations.
Sixty-six symmetry unique local minima are contained in this potential energy surface. Intramolecular interactions and all reactions, which involve the intramolecular hydrogen bond CO-O-H· .. O--H are discussed. Combination with the results for -y-aminobutyric acid yields a comparison of hydrogen bonds involving the groups -OH and -NH
Sixty-six symmetry unique local minima are contained in this potential energy surface. Intramolecular interactions and all reactions, which involve the intramolecular hydrogen bond CO-O-H· .. O--H are discussed. Combination with the results for -y-aminobutyric acid yields a comparison of hydrogen bonds involving the groups -OH and -NH
| Originalsprache | englisch |
|---|---|
| Seiten (von - bis) | 269-278 |
| Fachzeitschrift | Journal of Molecular Structure : Theochem |
| Jahrgang | 310 |
| Publikationsstatus | Veröffentlicht - 1994 |
Fields of Expertise
- Sonstiges
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Quantenchemie: intramolekulare Wasserstoffbrücken
Kelterer, A., Ramek, M. & Flock, M.
1/01/95 → 31/12/98
Projekt: Forschungsprojekt