The availability of efficient and accuarate computational tools to predict UV-Vis spectra is a relatively recent phenomenon. The work described here considers the results available with these tools in terms of how they can be applied to the prediction of the photochemical fate of aquatic pollutants. Most importantly, the work presents a framework for relating the continuous, macroscopic UV-Vis spectra collected in the lab and the molecular-level quantum electronic transitions underlying them. A test set of substituted anilines serve as the basis of a quantitative comparison of experimentally determined molar absorptivity curves and molecular dynamics predicted electronic transitions. Additionally, factors such as known direct photolysis rate constants and the rate of terrestrial solar radiation are considered to examine how these in silico results can be applied to predict real world photochemical fate.

Molecular absorption spectra: Simulation and analysis for quantitative descriptions of pollutant phototransformation and fate in the environment

251st National Meeting (2016)

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