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

The triplet excited (T-1) state characters of alpha-terthienyl (alpha-T) have been investigated using density functional theory Calculations, based Oil Which, its photosensitization mechanisms were explored. Primarily,, the direct oxidation to the DNA bases by the T, state alpha-T through the electron transfer is not thermodynamically feasible. Secondly, O-1(2) Call be photogenerated both in benzene and water through the direct energy transfer from the T, state alpha-T to O-1(2), while O, can only be formed in water through the electron transfer from tile T, state alpha-T or alpha-T to O-3(2). (C) 2008 E sevier B.V. All rights reserved.