Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization.
J Phys Chem Lett
; 8(21): 5456-5460, 2017 Nov 02.
Article
em En
| MEDLINE
| ID: mdl-29058918
ABSTRACT
First-principles quantum-chemical description of photosensitized singlet oxygen generation kinetics is challenging because of the intrinsic complexity of the underlying triplet fusion process in a floppy molecular complex with open-shell character. With a quantum-chemical kinetic model specifically tailored to deal with this problem, the reaction rates are investigated as a function of intermolecular incidence direction, orientation, and distance between O2 and the photosensitizer. The adopted photosensitizer, 6-azo-2-thiothymine, combines practical interest and prototypical variability. The study quantitatively determined maximum singlet oxygen generation rates for 15 incidence/orientation directions, showing that they span 5 orders of magnitude between the largest and the smallest rate. Such information may provide a hands-on guideline for the experimental molecular design of new photosensitizers as well as further higher-level theoretical research.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Guideline
/
Prognostic_studies
Idioma:
En
Revista:
J Phys Chem Lett
Ano de publicação:
2017
Tipo de documento:
Article
País de afiliação:
França