Journal of Photochemistry and Photobiology B: Biology 2009-01-01

Triplet excited state characters and photosensitization mechanisms of α-terthienyl: A theoretical study

Hong-Fang Ji, Liang Shen

文献索引：J. Photochem. Photobiol. B, Biol. 94(1) , 51-3, (2009)

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摘要

The triplet excited (T 1) state characters of α-terthienyl (α-T) have been investigated using density functional theory calculations, based on which, its photosensitization mechanisms were explored. Primarily, the direct oxidation to the DNA bases by the T 1 state α-T through the electron transfer is not thermodynamically feasible. Secondly, 1O 2 can be photogenerated both in benzene and water through the direct energy transfer from the T 1 state α-T to 3O 2, while O 2 - can only be formed in water through the electron transfer from the T 1 state α-T or α-T − to 3O 2.