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Molecular Mechanics Calculation of the Geometry and Racemization Energies of Sterically Hindered N-Aryl- and N-Heteroarylpyrroles

The geometries and energies for ground and possible transition states of sterically hindered N-arylpyrrole (1) and N-heteroarylpyrroles (2) and (3) were studied by the molecular mechanics method. The racemization energy and the most probable transition state for interconversion of enantiomers (P)=(M) in (1)-(3) were estimated from the calculated energy difference between ground and the lowest transition state. The calculated potential energy differences gave the order V#(2)<V#(3)< V#(1) which is in accord with experimental findings and qualitative reasoning.

N-aryl- and N-heteroarylpyrroles; molecular mechanics calculation; racemization energies

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