Mechanistic study of the unimolecular decomposition of 1,2-dioxetanedione

• Type: Article in International Scientific Journal
• Date: 2013

Authors

Luis Pinto da Silva (Author) Other; Joaquim C G E Esteves da Silva (Author) FCUP

Journal

Title: Journal of Physical Organic Chemistry

Vol. 26

Pages: 659-663

ISSN: 0894-3230

Publisher: Wiley-Blackwell

Indexing

ISI Web of Knowledge - 11 Citations

ISI Web of Science

Scopus - 16 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

CORDIS: Physical sciences > Chemistry

Other information

Authenticus ID: P-006-8AB

DOI: 10.1002/poc.3149

Abstract (EN): The unimolecular decomposition of 1,2-dioxetanedione, the high-energy intermediate of the chemiluminescence peroxyoxalate reaction, was studied by theoretical means for the first time. Our calculations have provided results in line with the experimental data regarding this compound. 1,2-Dioxetanedione decomposes due to a step-wise biradical mechanism. In the biradical region of the decomposition path, there is a path for singlet chemiexcitation. Interactions between the singlet ground and excited states with triplet states can explain the weak unimolecular chemiluminescence of 1,2-dioxetanedione. Copyright (c) 2013 John Wiley & Sons, Ltd.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 5