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Caption : the most likely conformations for pfoa as suggested by the molecular dynamics simulation.

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Caption : vertical excitation energies (in ev) and gos (values in parentheses) for the lowest four transitions of the most likely conformations of pfoa in water (ief-pcm)

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Caption : optimized structures of ground (1<sup>1</sup>a) and excited (2<sup>1</sup>a) states of pfbs, pfos, and pfoa. results determined in water (ief-pcm)

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Caption : optimized structures of ground (1<sup>1</sup>a) and excited (2<sup>1</sup>a and 3<sup>1</sup>a) states, and lowest unoccupied molecular orbital (lumo) for protonated pfoa. results determined in water (ief-pcm)