Conversion of linear to rhombic C-4 in the gas phase: A joint experimental and theoretical study

Blanksby, Stephen J., Schroder, D., Dua, S., Bowie, J. H., & Schwarz, H. (2000) Conversion of linear to rhombic C-4 in the gas phase: A joint experimental and theoretical study. Journal of the American Chemical Society, 122(29), pp. 7105-7113.

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Charge reversal (CR) and neutralization reionization (NR) experiments carried out on a 4-sector mass spectrometer demonstrate that isotopically labeled, linear C-4 anion rearranges upon collisional oxidation. The cations and neutrals formed in these experiments exhibit differing degrees of isotopic scrambling in their fragmentation patterns, indicative of (at least) partial isomerization of both states. Theoretical studies, employing the CCSD(T)/aug-cc-pVDZ//B3LYP/6-31G(d) level of theory, favor conversion to the rhombic C-4 isomer on both cationic and neutral potential-energy surfaces with the rhombic structures predicted to be slightly more stable than the linear forms in each case. The combination of experiment with theory indicates that the elusive rhombic C-4 is formed as a cation and as a neutral following charge stripping of linear C-4(-)

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49 citations in Web of Science®
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ID Code: 71649
Item Type: Journal Article
Refereed: Yes
Additional URLs:
Keywords: carbon cluster ions, correlated molecular calculations, reionization, mass-spectrometry, gaussian-basis sets, negative-ions, dissociation-energies, triple excitations, neutral molecules, reactivity, spectra
DOI: 10.1021/ja000951c
ISSN: 1520-5216 (online) 0002-7863 (print)
Divisions: Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright © 2000 American Chemical Society
Deposited On: 21 May 2014 01:29
Last Modified: 21 Jun 2017 09:01

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