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A DFT/TDDFT study on the mechanisms of direct and indirect photodegradation of tetrabromobisphenol A in water.
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Open Access
Type
Article
Language
en
Date
2019-04-01
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Title
A DFT/TDDFT study on the mechanisms of direct and indirect photodegradation of tetrabromobisphenol A in water.
Translated Title
Published in
Chemosphere 2018; 220:40-6
Abstract
Tetrabromobisphenol A (TBBPA) is the most widely used commercial brominated flame retardant. However, the mechanisms underlying the photodegradation of TBBPA remain unclear. Here we use density functional theory and time-dependent density functional theory to examine the photodegradation of the two species of TBBPA in water: TBBPA (neutral form) and TBBPA