New Insights into Difficult-to-Study Water Treatment Agents:

Quantum Chemistry computations are used to determine the molecular structures and thermodynamics of halamines. Despite their broad relevance in water disinfection chemistry, the thermodynamics governing the formation and decomposition of halamines (chloramines, bromamines, and bromochloramines) have remained poorly established. To bridge this gap, Daniela Trogolo developed a computational method able to assess thermochemical properties of small halogen-containing species with high accuracy. Quantum chemistry computations are then used to determine the molecular structures and thermodynamic energies of the formation of halamines. The newly reported thermochemical data can be used to gain further understanding of the equilibria and kinetics of formation and decomposition processes affecting halamines during water disinfection treatments.