Comment on “Density functional theory study of 1,2‐dioxetanone decomposition in condensed phase” |
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| Authors: | Daniel Roca‐Sanjuán Marcus Lundberg David A. Mazziotti Roland Lindh |
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| Affiliation: | 1. Department of Chemistry‐?ngstr?m, The Theoretical Chemistry Programme, Uppsala University, POX 'a18, SE‐751 20 Uppsala, Sweden;2. Department of Chemistry, The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 |
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| Abstract: | In the preceding paper results are presented, which are in serious conflict with state‐of‐the‐art ab initio method. Based on these new results the authors propose a new explanation of the reason for the preferential production of a phosphorescent state. Here we show that these controversial results are flawed, since the model use exclude biradical electron structures. © 2012 Wiley Periodicals, Inc. |
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| Keywords: | 1,2‐dioxetanone thermal dissociation chemiluminescence |
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