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Molecular Mechanics Calculation of the Geometry and Racemization Energies of an N-Aryl-2(1H)Quinolone and N-Aryl-4-pyridones

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 correspondidng experimental racemization energies for interconversion of enantiomers (P)=(M) in (1)-(4). However, the calculated potential energy differencies do not correspond to measured differences in Gibbs energies. The fact was tentatively atributed to negelction of the entropy contribution to Gibbs energies.

N-Aryl-2(1H)Quinolone; N-Aryl-4-pyridones; molecular-mechanics calculations; racemization energies

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