TY - JOUR A1 - Schürmann, Robin A1 - Tanzer, Katrin A1 - Dąbkowska, Iwona A1 - Denifl, Stephan A1 - Bald, Ilko T1 - Stability of the parent anion of the potential radiosensitizer 8 ‑ Bromoadenine formed by low-energy (<3 eV) electron attachment N2 - 8-Bromoadenine (8BrA) is a potential DNA radiosensitizer for cancer radiation therapy due to its efficient interaction with low-energy electrons (LEEs). LEEs are a short-living species generated during the radiation damage of DNA by high-energy radiation as it is applied in cancer radiation therapy. Electron attachment to 8BrA in the gas phase results in a stable parent anion below 3 eV electron energy in addition to fragmentation products formed by resonant exocyclic bond cleavages. Density functional theory (DFT) calculations of the 8BrA– anion reveal an exotic bond between the bromine and the C8 atom with a bond length of 2.6 Å, where the majority of the charge is located on bromine and the spin is mainly located on the C8 atom. The detailed understanding of such long-lived anionic states of nucleobase analogues supports the rational development of new therapeutic agents, in which the enhancement of dissociative electron transfer to the DNA backbone is critical to induce DNA strand breaks in cancerous tissue. KW - Dissociative electron attachment KW - DNA damage KW - Radiosensitization KW - Mass spectrometry PY - 2017 DO - https://doi.org/10.1021/acs.jpcb.7b02130 SN - 1520-6106 VL - 121 IS - 23 SP - 5730 EP - 5734 AN - OPUS4-40963 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -