Structural Proposals for C₇₀H₃₆⁺

Presented at Symposium on Expanded Horizons of Fullerene Science and Technology organized by L.Y. Chiang, E. Osawa, H. Terrones and M.Saunders at the IVth International Conference on Advanced Materials, Cancun, Mexico, August 27-September 1, 1995.

Abstract

Calculations are performed on optimal geometries and relative stabilities of 48 new candidates for the structure of the experimentally identified but as yet uncharacterised C₇₀H₃₆ molecule. Three structures with entirely unconjugated π systems, which differ only in the siting of the double bond in each polar pentagon, are more stable than all others by ~ 45 kJ mol⁻¹ in the MNDO model. Localisation alone does not ensure stability, but the low strain of this particular arrangement apparently outweighs the total loss of π delocalisation energy.

Presented at Symposium on Expanded Horizons of Fullerene Science and Technology organized by L.Y. Chiang, E. Osawa, H. Terrones and M.Saunders at the IVth International Conference on Advanced Materials, Cancun, Mexico, August 27-September 1, 1995.

Notes

Presented at Symposium on Expanded Horizons of Fullerene Science and Technology organized by L.Y. Chiang, E. Osawa, H. Terrones and M.Saunders at the IVth International Conference on Advanced Materials, Cancun, Mexico, August 27-September 1, 1995.