Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered

Luca De Vico; Ya-Jun Liu; Jesper Wisborg Krogh; Roland Lindh

doi:10.1021/jp074063g

Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered

Luca De Vico, Ya-Jun Liu, Jesper Wisborg Krogh, Roland Lindh

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	8013-8019
Journal	The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Volume	111
Issue number	32
DOIs	https://doi.org/10.1021/jp074063g
Publication status	Published - 2007

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Chemical Physics (S) (011001060), Theoretical Chemistry (S) (011001039)

Subject classification (UKÄ)

Theoretical Chemistry
Atom and Molecular Physics and Optics

Access to Document

10.1021/jp074063g

Cite this

@article{1aff588f02b349ecbdcc980f69f23a54,

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.",

author = "{De Vico}, Luca and Ya-Jun Liu and Krogh, {Jesper Wisborg} and Roland Lindh",

note = "The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060), Theoretical Chemistry (S) (011001039)",

year = "2007",

doi = "10.1021/jp074063g",

language = "English",

volume = "111",

pages = "8013--8019",

journal = "The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",

issn = "1520-5215",

publisher = "The American Chemical Society (ACS)",

number = "32",

}

TY - JOUR

T1 - Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered

AU - De Vico, Luca

AU - Liu, Ya-Jun

AU - Krogh, Jesper Wisborg

AU - Lindh, Roland

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060), Theoretical Chemistry (S) (011001039)

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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.

U2 - 10.1021/jp074063g

DO - 10.1021/jp074063g

M3 - Article

SN - 1520-5215

VL - 111

SP - 8013

EP - 8019

JO - The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

IS - 32

ER -

Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered

Abstract

Bibliographical note

Subject classification (UKÄ)

Access to Document

Fingerprint

Cite this