Abstract
An investigation employing the AM1 semi-empirical SCF MO method to calculate structure optimization and conformational interconversion pathways for Z-cyclonona-3-ene-1,5-diyne ( 1), Z-cyclodeca-3-ene-l,5-diyne ( 2), and Z-cycloundeca-3-ene-1, 5-diyne ( 3) has been undertaken. The plane-symmetrical half-chair conformation of 1 is calculated to be 23.8 kJ mol −1 more stable than the planar C 2 v transition-state geometry. Compound 2 has two energy-minimum conformations with the twistboat ( C 2) form being 31.1 kJ mol −1 more stable than the twist ( C 1) geometry. The calculated energy barrier for interconversion of C 2 and C 1 conformations is 37.4 kJ mol −1. The unsymmetrical twist-boat form of 3 is calculated to be the most stable conformation. The twist-boat geometry can undergo two degenerate processes to achieve a time-averaged symmetry of C 2 v .
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