Title

Structures, Energetics and Fragmentation Pathways of CnH22+ Carbodications

ACS Citation

Burdick, G. W.; Shields, G. C.; Appling, J. R.; Moran, T. F. Structures, Energetics and Fragmentation Pathways of CnH22+ Carbodications. Int. J. Mass Spectrom. Ion Process. 1985, 64 (3), 315-€“333.

Abstract

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 Rabrenovi{\'{c}} 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.

Source Name

International Journal of Mass Spectrometry and Ion Processes

Publication Date

1985

Volume

64

Issue

3

Page(s)

315-333

Document Type

Citation

Citation Type

Article