IR Absorption Spectra for Isolated PFAS Molecules Using Density Functional Theory

Calculations are presented of vibrational absorption spectra for isolated PFAS molecules using density function theory (DFT). These contaminants are among widely spread carcinogens in the environment of industrial countries. DFT calculated absorption spectra of isolated molecules represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements. The DFT software GAUSSIAN was used for calculating the infrared (IR) spectra presented here. DFT calculated spectra can be used to construct templates, which are for spectral-feature comparison, and thus detection of spectral-signature features associated with target materials.