Conformational Properties of Cyclododeca-1,5,9-triyne†

Abstract

Semi-empirical AM1 SCF-MO calculations are used to calculate the structure optimization and conformational interconversion pathways in cyclododeca-1,5,9-triyne; two symmetrical energy-minimum conformations, viz., chair (D₃) and twist-boat (C ₂), with similar strain energies are found which are separated by a fairly low (9.6 kJ mol¹) energy barrier.

References

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