AM1 STUDY OF CONFORMATIONS OF OXOCANE AND 1,3-DIOXOCANE

AM1 semi-empirical SCF MO calculations are reported for important conf ormations of oxocane (1) and 1,3-dioxocane (2). The boat-chair conform ation of 1 (BC-1) is found to be the most stable form, whereas the cro wn family conformation is calculated to be 3.7 kJ . mol(-1) less stabl e. The boat-boat form of 1 is 15.9 kJ . mol(-1) less stable than BC-1. The boat-chair conformation of 2 (BC-1,3) is calculated to be the mos t stable form of 1,3-Dioxocane. The crown-family conformation and the boat-boat geometry of this compound are 4.2 and 8.3 kJ mol(-1) less st able than BC-1,3.