Structures, energetics and fragmentation pathways of CnH22+ carbodications

Authors

George C. Shields, Bucknell UniversityFollow
G. W. Burdick
J. R. Appling
T. F. Moran

Publication Date

4-1985

Description

Potential energy curves have been calculated for C_nH₂²⁺ (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 C_nH₂²⁺ 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 C_nH₂²⁺ 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.

Journal

International Journal of Mass Spectrometry and Ion Processes

Volume

64

Issue

3

First Page

315

Last Page

333

Department

Chemistry

Link to Published Version

dx.doi.org/10.1016/0168-1176(85)85046-1

Recommended Citation

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.