期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 8, 期 21, 页码 5456-5460出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b02574
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资金
- Excellence Initiative of Aix-Marseille University (A*MIDEX) - French Government Investissements d'Avenir program
- project Equip@ Meso - French Government Investissements d'Avenir program [ANR-10-EQPX-29-01]
- HPC resources from GENCICINES Grant [2017-A0010810012]
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 O-2 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.
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