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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
| Original language | English |
|---|---|
| Pages (from-to) | 269-278 |
| Journal | Journal of Molecular Structure : Theochem |
| Volume | 310 |
| Publication status | Published - 1994 |
Fields of Expertise
- Sonstiges
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Dive into the research topics of 'Ab initio SCF investigation of gamma-hydroxybutyric acid'. Together they form a unique fingerprint.Projects
- 1 Finished
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Quantum Chemistry: Intramolecular Hydrogen Bonds
Kelterer, A., Ramek, M. & Flock, M.
1/01/95 → 31/12/98
Project: Research project