title: 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.affiliation: Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Center for Advanced Study, Shandong University of Technology, Zibo 255049, PR China.
authors.forename: Hong-Fang
authors.initials: HF
authors.lastname: Ji
authors.forename: Liang
authors.initials: L
authors.lastname: Shen
mesh_terms: D017319:Photosensitizing Agents / Q000737:chemistry*; D013876:Thiophenes / Q000737:chemistry*
chemical_list: D017319:Photosensitizing Agents; D013876:Thiophenes; C019101:alpha-terthienyl