Structures, energetics and fragmentation pathways of CnH22+ carbodications
Potential energy curves have been calculated for CnH22+ (n = 2−9) ions and results have been compared with data on unimolecular charge-separation reactions obtained by Rabrenović and Beynon. Geometry-optimized, minimum energy, linear CnH22+ structures have been computed for ground and low-lying excited states. These carbodications exist in stable configurations with well depths greater than 3 eV. Decomposition pathways into singly charged fragment ions lead to products with computed kinetic energies in excess of 1 eV. A high degree of correlation exists between experimental information and results computed for linear CnH22+ structures having hydrogen atoms on each end. The exception involves C4H22+reactions where a low-lying doubly charged isomer must be invoked to rationalize the experimental data.
International Journal of Mass Spectrometry and Ion Processes
Shields, George C.; Burdick, G. W.; Appling, J. R.; and Moran, T. F.. "Structures, energetics and fragmentation pathways of CnH22+ carbodications." International Journal of Mass Spectrometry and Ion Processes (1985) : 315-333.