Over 300 million tons of organic micropollutants are added to the environment every year which can be detected in rivers, lakes, and oceans on the order of nanogram-microgram-per-liter. The hormone estrogen is introduced into the environment by humans where it becomes halogenated at waste-water treatment plants. Estrogen and its derivatives have been shown to be potent to aquatic life on the nanogram-per-liter levels. The degradation of organic pollutants such as estrogen in natural waters is closely correlated with photon absorption. We analyzed degradation of estrogen derivatives via theoretical methods. Several halogenated estrogen derivatives were solvated in a 35 angstrom water box and molecular dynamics was run using the GROMACS computational package. Snapshots were taken of the equilibrated geometries and EOM-CCSD was utilized via NWCHEM to obtain the aqueous absorption spectra of the relevant compounds.

Accurate absorption spectra of aqueous estrogen derivatives via molecular dynamics/EOM-CCSD

253rd National Meeting (2017)

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