p<i>K</i><sub>a</sub> prediction of per- and polyfluoroalkyl acids in water using <i>in silico</i> gas phase stretching vibrational frequencies and infrared intensities
Jimmy Murillo‐Gelvez, Olga Dmitrenko, Tifany L. Torralba–Sanchez, Paul G. Tratnyek, Dominic M. Di Toro
Abstract
QSARs developed with computed stretching vibrational frequencies and corresponding infrared intensities predict invariable p K a with increasing chain length for different per- and polyfluoroalkyl acids.
Topics & Concepts
ChemistryInfraredCyclic aminesIn silicoOrganic chemistryAmine gas treatingBiochemistryGeneOpticsPhysicsPer- and polyfluoroalkyl substances researchAtmospheric chemistry and aerosolsAtmospheric Ozone and Climate