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Updated: Jul 13, 2026

A Novel Technique for Generating and Observing Chemiluminescence in a Biological Setting
Published on: March 9, 2017
Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered
Luca De Vico1, Ya-Jun Liu, Jesper Wisborg Krogh
1Department of Theoretical Chemistry and Chemical Physics, Lund University, Chemical Centre, P. O. Box 188, S-22100 Lund, Sweden. luca.de_vico@teokem.lu.se
Abstract:
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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