Configurations of Cyclododeca-1,2,4,5,7,8,10,11-octaene and Its Octamethyl Derivative†

Abstract

MNDO, AM1 and PM3 semi-empirical SCF MO calculations are used to calculate the structure optimization and configurational properties of cyclododeca-1,2,4,5,7,8,10,11-octaene (1) and its octamethyl derivative (2); the combination of four allenic units of the same chirality yields an enantiomeric pair of D ₄ symmetry, which is the most stable configuration of 1 and 2.