Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 111, Issue 32, Pages 8013-8019Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp074063g
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The thermal decomposition of 1,2-dioxetane and the associated production of chemiluminescent products, model for a wide range of chemiluminescent reactions, has been studied at the multistate multiconfigurational second-order perturbation level of theory. This study is in qualitative and quantitative agreement with experimental observations with respect to the activation energy and the observed increase of triplet and singlet excited products as substituents are added to the parent molecule. The, previously incomplete, reaction mechanism of the chemiluminescence of 1,2-dioxetane is now rationalized and described as mainly due to a particular form of entropic trapping.
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