Adelaide Research & Scholarship
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https://hdl.handle.net/2440/23543
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| Type: | Journal article |
| Title: | The one-electron oxidation of [HCCOCC](-) to form neutral HCCOCC, and the subsequent rearrangement of HCCOCC to form HCCCCO: An experimental and computational study |
| Author: | Fitzgerald, M. Bowie, J. |
| Citation: | Rapid Communications in Mass Spectrometry, 2006; 20(4):577-582 |
| Publisher: | John Wiley & Sons Ltd |
| Issue Date: | 2006 |
| ISSN: | 0951-4198 1097-0231 |
| Statement of Responsibility: | Mark Fitzgerald, John H. Bowie |
| Abstract: | The singlet anion [HCCOCC]- may be made in the source of a VG ZAB 2HF mass spectrometer by the reaction between F- (from SF6) and H-C[triple chemical bond]C-O-C[triple chemical bond]C-TMS. Vertical (Franck-Condon) one-electron oxidation of [HCCOCC]- in the first collision cell produces doublet neutral HCCOCC. A combination of experiment and molecular modelling [at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-31 + G(d) level of theory] provides data which are consistent with some HCCOCC neutrals being stable for the duration of the neutralisation reionisation experiment, while others rearrange to form the decomposing doublet neutral HCCCCO. |
| Description: | The definitive version may be found at www.wiley.com |
| DOI: | 10.1002/rcm.2343 |
| Published version: | http://dx.doi.org/10.1002/rcm.2343 |
| Appears in Collections: | Aurora harvest 6 Chemistry publications |
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