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.
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(-)
Impact and interest:
Citation counts are sourced monthly from and citation databases.
These databases contain citations from different subsets of available publications and different time periods and thus the citation count from each is usually different. Some works are not in either database and no count is displayed. Scopus includes citations from articles published in 1996 onwards, and Web of Science® generally from 1980 onwards.
Citations counts from theindexing service can be viewed at the linked Google Scholar™ search.
|Item Type:||Journal Article|
|Keywords:||carbon cluster ions, correlated molecular calculations, reionization, mass-spectrometry, gaussian-basis sets, negative-ions, dissociation-energies, triple excitations, neutral molecules, reactivity, spectra|
|ISSN:||1520-5216 (online) 0002-7863 (print)|
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
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 May 2014 01:29|
Repository Staff Only: item control page