Zusammenfassung
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) rlhar (M) in (1) – ...
Zusammenfassung
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) rlhar (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.
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