Abstract
Energy profiles for internal rotation about the C—N pivot bond in a series of 1- and 3-aryl hydantoins and 3-aryl-2-thiohydantoins have been computed using the MMX molecular mechanics force field. Rotational ground and transition states have been identified and their energies calculated. Conformational preferences of diastereomeric rotamers have been investigated. Computed rotational energy barriers generally are within ± 2 kcal/mol of the experimentally determined values. Key words: conformational isomerism, hindered rotation, hydantoins, thiohydantoins, molecular mechanics.
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