Abstract
Ab initio HF/6-31G ∗ and MP2/6-31G ∗//HF/6-31G ∗ methods were employed to calculate the relative energies of the important energy-minimum conformations and transition-state geometries of ( Z, Z, Z)-cyclonona-1,3,5-triene ( 1). The twist-boat (TB) conformation of 1, with C 2 symmetry, is calculated to be 7.1 kJ mol −1 which is more stable than the plane-symmetrical boat-chair (BC) conformer. The plane-symmetrical boat–boat (BB) geometry of 1 is calculated to be a transition state, separating the unsymmetrical twist-boat–boat (TBB) conformers. Pseudorotation of the chiral twist-boat conformation with its mirror image takes place via BB geometry and requires 35.5 kJ mol −1. The calculated energy barrier for ring inversion of TB conformation is 60.9 kJ mol −1.
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