Calculated IR absorption spectra for perfluoroalkyl and polyfluoroalkyl (PFAS) molecules

Abstract

We calculate with density functional theory (DFT) the IR spectra of perfluoroalkyl and polyfluoroalkyl substances (PFASs) in water. The specific PFAS molecules studied are C4F8-SO2, C4F9-OH, C4F9-O-C2H5, C2F6CH2-SO3, and C8F17-SO3. The IR calculations can be usefully compared with experimentally measured IR spectra for the same molecules. Calculated IR spectra will be used as a basis for detection of contaminants, and for interpretation of experimental spectra of contaminants. The DFT-IR calculations presented here are implemented using the commercial computer program Gaussian.

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Funding

Funding for this project was provided by the Office of Naval Research (ONR) through the Naval Research Laboratory’s Basic Research Program.

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All authors, Sonjae Wallce, Samuel Lambrakos, Andrew Shabaev, & Lou Massa, contributed equally.

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Correspondence to Lou Massa.

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Wallace, S., Lambrakos, S., Shabaev, A. et al. Calculated IR absorption spectra for perfluoroalkyl and polyfluoroalkyl (PFAS) molecules. Struct Chem (2021). https://doi.org/10.1007/s11224-021-01738-6

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Keywords

  • DFT-IR spectra
  • PFAS infrared spectra
  • IR detection of contaminants
  • IR spectral database
  • Computer program Gaussian