Triplet excited state characters and photosensitization mechanisms of alpha-terthienyl: a theoretical study.

Abstract

The triplet excited (T(1)) state characters of alpha-terthienyl (alpha-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 alpha-T through the electron transfer is not thermodynamically feasible. Secondly, 1O2 can be photogenerated both in benzene and water through the direct energy transfer from the T(1) state alpha-T to 3O2, while O2(.-) can only be formed in water through the electron transfer from the T(1) state alpha-T or alpha-T(-) to 3O2.

• Authors: Hong-Fang Ji, Liang Shen
• Journal: Journal of photochemistry and photobiology. B, Biology (J Photochem Photobiol B) Vol. 94 Issue 1 Pg. 51-3 (Jan 09 2009) ISSN: 1011-1344 [Print] Switzerland
• PMID: 18990584 (Publication Type: Journal Article, Research Support, Non-U.S. Gov't)

Chemical References

• Photosensitizing Agents
• Thiophenes
• alpha-terthienyl

Topics

• Photosensitizing Agents (chemistry)
• Thiophenes (chemistry)