The fate of environmental contaminants depends on a number of factors, including their speciation (involving either tautomerization and/or ionization) and one-electron reduction potentials. Individual contributors to equilibrium populations may react in a variety of ways leading to molecular transformations, and one probe of such reactivity is the evaluation of natural abundance kinetic isotope effects. Practical quantum chemical approaches for the computation of relevant equilibrium and kinetic thermodynamic quantities, and a discussion of their comparison to experiment for specific examples, will be provided for select organic examples.

Modeling remediation pathways available to environmental contaminants

246th National Meeting (2013)

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