Molecular Basis of the Chemiluminescence Mechanism of Luminol.
CASPT2
cancer
chemiluminescence
density functional calculations
electron transfer
reaction mechanisms
Journal
Chemistry (Weinheim an der Bergstrasse, Germany)
ISSN: 1521-3765
Titre abrégé: Chemistry
Pays: Germany
ID NLM: 9513783
Informations de publication
Date de publication:
05 Apr 2019
05 Apr 2019
Historique:
received:
27
11
2018
revised:
22
01
2019
pubmed:
6
2
2019
medline:
6
2
2019
entrez:
6
2
2019
Statut:
ppublish
Résumé
Light emission from luminol is probably one of the most popular chemiluminescence reactions due to its use in forensic science, and has recently displayed promising applications for the treatment of cancer in deep tissues. The mechanism is, however, very complex and distinct possibilities have been proposed. By efficiently combining DFT and CASPT2 methodologies, the chemiluminescence mechanism has been studied in three steps: 1) luminol oxygenation to generate the chemiluminophore, 2) a chemiexcitation step, and 3) generation of the light emitter. The findings demonstrate that the luminol double-deprotonated dianion activates molecular oxygen, diazaquinone is not formed, and the chemiluminophore is formed through the concerted addition of oxygen and concerted elimination of nitrogen. The peroxide bond, in comparison to other isoelectronic chemical functionalities (-NH-NH-, -N
Identifiants
pubmed: 30720222
doi: 10.1002/chem.201805918
doi:
Types de publication
Journal Article
Langues
eng
Pagination
5202-5213Subventions
Organisme : Ministerio de Economía, Industria y Competitividad, Gobierno de España
ID : CTQ2017-87054-C2-2-P
Organisme : Ministerio de Economía, Industria y Competitividad, Gobierno de España
ID : RYC-2015-19234
Organisme : Ministerio de Economía, Industria y Competitividad, Gobierno de España
ID : MDM-2015-0538
Organisme : Conselleria d'Educació, Investigació, Cultura i Esport
ID : PROMETEO/2016/135
Organisme : Vetenskapsrådet
ID : 2016-033989
Informations de copyright
© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.