Generation of two isomers of C5H from the corresponding anions. A theoretically motivated mass spectrometric study

Blanksby, Stephen J., Dua, S., & Bowie, J. H. (1999) Generation of two isomers of C5H from the corresponding anions. A theoretically motivated mass spectrometric study. Journal of Physical Chemistry A, 103(26), pp. 5161-5170.

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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.

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ID Code: 71650
Item Type: Journal Article
Refereed: Yes
Additional URLs:
Keywords: correlated molecular calculations, collision-induced dissociations, gas-phase reactivity, gaussian-basis sets, ab-initio mo, laboratory, detection, negative-ions, electron correlation, triple excitations, neutral molecules
DOI: 10.1021/jp990201t
ISSN: 1520-5215 (online) 1089-5639 (print)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright © 1999 American Chemical Society
Deposited On: 21 May 2014 00:59
Last Modified: 21 May 2014 00:59

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