SCHEDULED MAINTENANCE
Empirical force-field calculations have been used to predict the conformational preferences of the isolated (gas phase: 25°) molecule of cyclodi-β-alanyl. The twist-boat conformer with χi torsion angles of –28° is preferred to the extent of 1·4 kcal mol–1(steric energy) over the alternative twist-boat, with corresponding torsion angles of +35°, and to the extent of 2·1 kcal mol–1 relative to the centrosymmetric chair conformer.
D. N. J. White and M. H. P. Guy, J. Chem. Soc., Perkin Trans. 2, 1975, 43 DOI: 10.1039/P29750000043
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