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  • Title: Theoretical approach for radiosensitizers. Correlation between calculated electroaffinity and sensitization factors of nitro-compounds.
    Author: Smeyers YG, De Bueren A, Alcala R, Alvarez MV.
    Journal: Int J Radiat Biol Relat Stud Phys Chem Med; 1981 Jun; 39(6):649-53. PubMed ID: 6972930.
    Abstract:
    The electron affinity of eight well-known nitroaromatic and nitroheterocyclic radiosensitizers is computed resorting to a quantum mechanical approach. Four of the compounds studied were nitroimidazoles; but p-nitroacetophenone and some 5-nitrofuran derivatives were also investigated for comparison. A good correlation between the theoretical electroaffinity values and the radiosensitization efficiencies is found in the case of the nitroimidazoles, in which the pi-electron system appears to be limited to the aromatic ring, except for small side groups. In the case of molecules where the pi-electron system spreads out on the side-chain the theoretical procedure seems to fail.
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