From unsaturated dodecahedranes to C 40 cages?

Abstract

(2+2)-Dimerization of unsaturated, highly pyramidalized dodecahedranes ( Φ = 43–45°) is explored as a route to C 40-cage molecules and non-classical ions derived thereby. The cycloadducts (X-ray structure) formed under vigorous conditions either in solution or in the solid phase above 300 °C did not undergo 2 σ → 2π isomerization. The MS fragmentation patterns, in line with calculations (B3LYP/6-31G*), suggest the formation of ‘open’ C 40 dications.