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https://hdl.handle.net/2440/4710
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Type: | Journal article |
Title: | The unusual neutral OCOCO and possible charged analogues. A theoretical investigation |
Author: | Dua, S. Peppe, S. Bowie, J. |
Citation: | Journal of the Chemical Society, Perkin Transactions 2, 2001; 1(12):2244-2247 |
Publisher: | Royal Soc Chemistry |
Issue Date: | 2001 |
ISSN: | 1472-779X 1364-5471 |
Statement of Responsibility: | Suresh Dua, Salvatore Peppe and John H. Bowie |
Abstract: | Calculations at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-31+G(d) level of theory indicate that singlet neutral OCOCO is unstable with respect to dissociation to CO2 and CO. In contrast, triplet OCOCO is a stable species provided it can be formed with excess energy of less than 41 kJ mol-1 [the process 3OCOCO → 1CO + 3CO2 is endothermic by only 9 kJ mol-1, but the barrier for this process is 41 kJ mol-1]. Triplet OCOCO is not accessible by one-electron oxidation from [OCOCO]-&z.rad; or one-electron reduction from [OCOCO]+&z.rad; because neither of these charged species is stable at the level of theory used for these calculations. A report by Cooper and Compton indicates that dissociative electron capture by maleic anhydride results in loss of the elements of C2H2 yielding an anion C2O3−&z.rad;. Calculations at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-31+G(d) level of theory suggests that the ion radical C2O3−&z.rad; may be the stable species [O2C-CO]−&z.rad; provided that the dissociating maleic anhydride radical anion has excess energy of at least 260 kJ mol-1. © 2001 The Royal Society of Chemistry. |
Description: | Copyright © Royal Society of Chemistry 2001 Reproduced by permission of The Royal Society of Chemistry |
DOI: | 10.1039/b108425a |
Published version: | http://www.rsc.org/ej/P2/2001/b108425a.pdf |
Appears in Collections: | Aurora harvest 2 Chemistry publications |
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