Radical cation(s) of (hexamethyl-) prismane: Ab initio calculations and nuclear spin polarization results

Ab initio molecular orbital calculations investigating the nature of the structure and energies of the radical cations of prismane are reported. The effects of polarization functions and electron correlation have been included in these calculations. We also report experimental studies using chemically induced dynamic nuclear polarization that establish the existence of such a radical cation derived from hexamethylprismane. Theoretical studies on the interaction complex between cyclopropenylium cation and cyclopropenyl radical are also reported.