Examining the degradation of environmentally-daunting per- and poly-fluoroalkyl substances from a fundamental chemical perspective
Antonio H. da S. Filho, Gabriel L. C. de Souza
Abstract
A, respectively, at the TD-DFT/CAM-B3LYP/6-311+G(2d,2p)). In addition, intramolecular OH radical formation is suggested for protonated PFOA when interacting with radiation at 7.98 eV ≈ 155 nm, as determined at the TD-DFT/CAM-B3LYP/6-311+G(2d,2p) level of theory. Such intramolecularly generated hydroxyl may contribute to a faster degradation of PFOA (or of other per- and poly-fluoroalkyl substances (PFAS) that are usually found together with PFOA).
Topics & Concepts
Excited stateChemistryCoupled clusterDensity functional theoryProtonationSinglet statePerfluorooctanoic acidComputational chemistryIntramolecular forceAtomic physicsMoleculePhysicsStereochemistryOrganic chemistryIonAtmospheric chemistry and aerosolsPer- and polyfluoroalkyl substances researchAtmospheric Ozone and Climate