Please use this identifier to cite or link to this item: https://hdl.handle.net/2440/4623
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Type: Journal article
Title: Generation of two isomers of C5H from the corresponding anions. A theoretically motivated mass spectrometric study
Author: Blanksby, S.
Dua, S.
Bowie, J.
Citation: The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory, 1999; 103(26):5161-5170
Publisher: AMER CHEMICAL SOC
Issue Date: 1999
ISSN: 1089-5639
1520-5215
Statement of
Responsibility: 
Stephen J. Blanksby, Suresh Dua, and John H. Bowie
Abstract: Molecular orbital calculations have predicted the stability of a range of connectivities for the radical C5H potential surface. The most energetically favorable of these include the linear C4CH geometry and two ring-chain structures HC2C3 and C2C3H. The corresponding anions are also shown to be theoretically stable, and furthermore, a fourth isomer, C2CHC2, is predicted to be the most stable anion connectivity. These results have motivated experimental efforts. Methodologies for the generation of the non-ring-containing isomeric anions C4CH and C2CHC2 have been developed utilizing negative ion mass spectrometry. The absolute connectivities of the anions have been established using deuterium labeling, charge reversal, and neutralization reionization techniques. The success of the latter experiment confirms theoretical predictions of stability of the corresponding neutral species. This is the first reported observation of the neutral C2CHC2 species that calculations predict to be substantially less stable than the C4CH connectivity but still bound relative to isomerization processes.
DOI: 10.1021/jp990201t
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