title: Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered.
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.
authors.affiliation: Department of Theoretical Chemistry and Chemical Physics, Lund University, Chemical Centre, P. O. Box 188, S-22100 Lund, Sweden. luca.de_vico@teokem.lu.se
authors.forename: Luca De
authors.initials: LD
authors.lastname: Vico
authors.forename: Ya-Jun
authors.initials: YJ
authors.lastname: Liu
authors.forename: Jesper Wisborg
authors.initials: JW
authors.lastname: Krogh
authors.forename: Roland
authors.initials: R
authors.lastname: Lindh
mesh_terms: D006571:Heterocyclic Compounds / Q000737:chemistry*; D006573:Heterocyclic Compounds, 1-Ring; D006358:Hot Temperature; D049449:Luminescence; D008956:Models, Chemical; D008962:Models, Theoretical
chemical_list: D006571:Heterocyclic Compounds; D006573:Heterocyclic Compounds, 1-Ring; C079142:1,2-dioxetane