Comment on "Density functional theory study of 1,2-dioxetanone decomposition in condensed phase".
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.
Department of Chemistry-Ångström, The Theoretical Chemistry Programme, Uppsala University, POX 'a18, SE-751 20 Uppsala, Sweden.
Daniel
D
Roca-Sanjuán
Marcus
M
Lundberg
David A
DA
Mazziotti
Roland
R
Lindh