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Molecular-mechanics calculations of the geometry and racemization energies of an N-aryl-2(1H)-quinolone and N-aryl-4-pyridones

Mintas, M. ; Raos, N. ; Mannschreck, Albrecht



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) rlhar (M) in (1) – ...

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