Please use this identifier to cite or link to this item: http://hdl.handle.net/2440/17965
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Type: Journal article
Title: Generation of transient neutrals in the gas phase from anionic precursors. Does energised CNCCO rearrange to NCCCO?
Author: Mc Anoy, A.
Dua, S.
Bowie, J.
Citation: Organic & Biomolecular Chemistry, 2004; 2(12):1742-1747
Publisher: Royal Soc Chemistry
Issue Date: 2004
ISSN: 1477-0520
1477-0539
Statement of
Responsibility: 
Andrew M. McAnoy, Suresh Dua and John H. Bowie
Abstract: The stability and reactivity of the neutral species CNCCO generated by one electron oxidation of the anion [CNCCO]⁻ have been investigated by a combination of theoretical calculations (carried out at the CCSD(T)/aug-ccpVDZ// B3LYP/6-31G(d) level of theory) and tandem mass spectrometric experiments. Some of the neutrals formed in this way are stable for the microsecond duration of the experiment, but others are energised. The neutrals which are energised may either (i) dissociate [CNCCO → CNC + CO (+92 kJ mol⁻¹)], and/or (ii), undergo the isonitrile to nitrile rearrangement to yield NCCCO energised neutrals (barrier 133 kJ mol⁻¹, reaction exothermic by 105 kJ mol⁻¹). Some of these rearranged neutrals NCCCO have excess energies as high as 238 kJ mol⁻¹ and will dissociate [NCCCO → NCC + CO (+203 kJ mol⁻¹)].
Description: Copyright © Royal Society of Chemistry 2004 Reproduced by permission of The Royal Society of Chemistry
RMID: 0020040538
DOI: 10.1039/b403571m
Published version: http://www.rsc.org/ej/OB/2004/b403571m.pdf
Appears in Collections:Chemistry publications

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