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Theoretical characterization of aflatoxins and their phototoxic reactions

Guedes, RC; Eriksson, LA

Key molecular properties are calculated for the 8 most common aflatoxins at the B3LYP/6-31 + G(d,p) level. Special attention is given the possibility of aflatoxins to generate reactive oxygen species (ROS). It is concluded that the excited triplet states of the aflatoxins have properties that make them very potent ROS generators, in addition to direct photoinduced addition reactions. The elevated toxicity of af...

Date: 2006   |   Origin: Repositório da Universidade de Lisboa
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