Title

Doubly-charged ethane ions: Solution to the dilemma of stability predicted by theory and instability observed in experiment

ACS Citation

Shields, G. C.; Moran, T. F. Doubly-Charged Ethane Ions: Solution to the Dilemma of Stability Predicted by Theory and Instability Observed in Experiment. Org. Mass Spectrom. 1986, 21 (8), 479-€“483.

Abstract

Potential energy curves have been computed for [C2H6]2+ ions and the results used to interpret the conspicuous absence of these ions in 2E mass spectra and in charge-stripping experiments. The energies and structures of geometry-optimized ground-state singlet and excited-state triplet [C2H6]2+ ions have been determined along with energies for different decomposition barriers and dissociation asymptotes. Although singlet and triplet [C2H6]2+ ions can exist as stable entities, they possess low energy barriers to decomposition. Vertical Franck-Condon transitions, involving electron impact ionization of ethane as well as charge-stripping collisions of [C2H6]+ ions, produce [C2H6]2+ ions which promptly dissociate since they are formed with energies in excess of various decomposition barriers. Appearance energies computed for doubly-charged ethane fragment ions are in accordance with experimental values.

Source Name

Organic Mass Spectrometry

Publication Date

1986

Volume

21

Issue

8

Page(s)

479-483

Document Type

Citation

Citation Type

Article