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 entropie trapping. © 2007 American Chemical Society.
DE VICO, L., Liu, Y.J., Krogh, J.W., Lindh, R. (2007). Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, 111(32), 8013-8019 [10.1021/jp074063g].
Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered
DE VICO, LUCA;
2007-01-01
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 entropie trapping. © 2007 American Chemical Society.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
https://hdl.handle.net/11365/1006546
Attenzione
Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo