MINTAS, M and RAOS, N and MANNSCHRECK, A (1991) MOLECULAR-MECHANICS CALCULATIONS OF THE GEOMETRY AND RACEMIZATION ENERGIES OF AN N-ARYL-2(1H)-QUINOLONE AND N-ARYL-4-PYRIDONES. JOURNAL OF MATHEMATICAL CHEMISTRY, 8 (1-3). pp. 207-216. ISSN 0259-9791,
Full text not available from this repository.Abstract
The geometries and energies for ground and possible transition states of the quinolone (1) and pyridones (2)-(4) were calculated by the molecular-mechanics method. The calculated energy differences between ground and the lowest transition state are in good correlation (r = 0.994) with the corresponding experimental racemization energies for interconversion of enantiomers (P) half-arrow-right-over-half-arrow-left (M) in (1)-(4). However, the calculated potential energy differences do not correspond to measured differences in Gibbs energies. The fact was tentatively attributed to neglection of the entropy contribution to Gibbs energies.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ENANTIOMERS; SEPARATION; BARRIERS; |
| Depositing User: | Dr. Gernot Deinzer |
| Last Modified: | 19 Oct 2022 08:46 |
| URI: | https://pred.uni-regensburg.de/id/eprint/54842 |
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