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Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered

De Vico, Luca LU ; Liu, Ya-Jun; Krogh, Jesper Wisborg LU and Lindh, Roland LU (2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(32). p.8013-8019
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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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
volume
111
issue
32
pages
8013 - 8019
publisher
The American Chemical Society
external identifiers
  • wos:000248658000042
  • scopus:34548294633
ISSN
1520-5215
DOI
10.1021/jp074063g
language
English
LU publication?
yes
id
1aff588f-02b3-49ec-bdcc-980f69f23a54 (old id 691621)
date added to LUP
2007-12-06 16:41:10
date last changed
2017-09-03 04:27:44
@article{1aff588f-02b3-49ec-bdcc-980f69f23a54,
  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.},
  author       = {De Vico, Luca and Liu, Ya-Jun and Krogh, Jesper Wisborg and Lindh, Roland},
  issn         = {1520-5215},
  language     = {eng},
  number       = {32},
  pages        = {8013--8019},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory},
  title        = {Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered},
  url          = {http://dx.doi.org/10.1021/jp074063g},
  volume       = {111},
  year         = {2007},
}