Comment on "Density functional theory study of 1,2-dioxetanone decomposition in condensed phase"

J Comput Chem. 2012 Oct 5;33(26):2124-6; author reply 2127-30. doi: 10.1002/jcc.23040. Epub 2012 Jun 13.

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.

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