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

Nenad Raos ; Laboratory for Analytical and Physical Chemistry, Institute for Medical Research and Occupational Health, Ksaverska cesta 2, Zagreb, Croatia
Mladen Mintas ; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Marulićev trg 20, 41000 Zagreb, Croatia

Puni tekst: engleski pdf 14.518 Kb


str. 893-899

preuzimanja: 241



The geometries and energies for ground and possible transition states of sterically hindered IV-arylpyrrole (1) and N-heteroary]pyrroles (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*(l) which is in accord with experimental findings and qualitative reasoning.

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