2024
DOI: 10.1021/acs.jctc.3c01400
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The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols

Eva Vandaele,
Momir Mališ,
Sandra Luber

Abstract: The photochemistry of nitrophenols is a source of smog as nitrous acid is formed from their photolysis. Nevertheless, computational studies of the photochemistry of these widespread toxic molecules are scarce. In this work, the initial photodeactivation of ortho-nitrophenol and para-nitrophenol is modeled, both in gas phase and in aqueous solution to simulate atmospheric and aerosol environments. A large number of excited states, six for orthonitrophenol and 11 for para-nitrophenol, have been included and were… Show more

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