Linear free energy relationship based estimates for the congener specific relative reductive defluorination rates of perfluorinated alkyl compounds

@article{Rayne2009LinearFE,
  title={Linear free energy relationship based estimates for the congener specific relative reductive defluorination rates of perfluorinated alkyl compounds},
  author={S. Rayne and K. Forest and K. Friesen},
  journal={Journal of Environmental Science and Health, Part A},
  year={2009},
  volume={44},
  pages={866 - 879}
}
Linear free energy relationships (LFERs) were developed to estimate the congener specific relative rates of reductive defluorination for a suite of perfluorinated compound (PFC) classes. The LFERs were based on the semiempirically calculated lowest unoccupied molecular orbital energy (ELUMO) using gas and aqueous phase computations with the PM6 and RM1 methods. PFC classes in the modeling effort included the C1 through C8 perfluoroalkyl sulfonates (PFSAs), carboxylates (PFCAs), sulfonyl… Expand
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