Please use this identifier to cite or link to this item:
https://hdl.handle.net/2440/17785
Citations | ||
Scopus | Web of Science® | Altmetric |
---|---|---|
?
|
?
|
Type: | Journal article |
Title: | Neutral cumulene oxide CCCCO is accessible by one-electron oxidation of [CCCCO]-* in the gas phase |
Author: | Fitzgerald, M. Mc Anoy, A. Bowie, J. Schroder, D. Schwarz, H. |
Citation: | Organic and Biomolecular Chemistry, 2005; 3(5):901-910 |
Publisher: | Royal Soc Chemistry |
Issue Date: | 2005 |
ISSN: | 1477-0520 1477-0539 |
Statement of Responsibility: | Mark Fitzgerald, Andrew M. McAnoy, John H. Bowie, Detlef Schröder and Helmut Schwarz |
Abstract: | Calculations at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-31G* level of theory indicate that doublet [CCCCO]-* is a stable species which should undergo collision-induced Franck-Condon vertical oxidation under neutralisation-reionisation conditions (-NR+) to produce both triplet CCCCO (ground state) and singlet CCCCO. Some of the neutral CCCCO species formed (particularly the triplet) should be stable for the microsecond duration of the NR experiment, whereas others will be energised (particularly the singlet) and should decompose to C3 and CO. The [CCCCO]-* radical anion has been formed in the ion source of the mass spectrometer by the reaction CH3OCH2C[triple bond]C-CO-CH(CH3)2 + O-* --> [CCCCO]-* + CH3O* + H2O + (CH3)2CH*. The -NR+ spectrum of [CCCCO]-* shows a recovery signal at m/z 64 corresponding to ionised CCCCO, together with a pronounced peak at m/z 36 (CCC+*) produced by ionisation of CCC (formed by the reaction CCCCO --> CCC + CO). The experimental observations are in agreement with the predictions of the theoretical study. |
Description: | Reproduced by permission of The Royal Society of Chemistry |
Rights: | Copyright © Royal Society of Chemistry 2005 |
DOI: | 10.1039/b417920j |
Published version: | http://www.rsc.org/publishing/journals/OB/article.asp?doi=b417920j |
Appears in Collections: | Aurora harvest 6 Chemistry publications |
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.