Unveiling self-sensitized photodegradation pathways by DFT calculations: A case of sunscreen p-aminobenzoic acid
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- 作者：Siyu Zhanga ; Jingwen Chenb ; jwchen@dlut.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Qing Zhaoa ; Qing Xieb ; Xiaoxuan Weib
- 关键词：Self-sensitized photodegradation mechanism ; Singlet state oxygen ; p-aminobenzoic acid ; Density functional theory
- 刊名：Chemosphere
- 出版年：2016
- 出版时间：November 2016
- 年：2016
- 卷：163
- 期：Complete
- 页码：227-233
- 全文大小：1151 K
文摘
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Photodegradation mechanism of p-aminobenzoic acid was unveiled by DFT calculations.
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PABA was found to photodegrade through a 1O2 mediated self-sensitized pathway.
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1O2 oxidizes PABA through H abstraction and decarboxylation.
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Peroxides transform to photodegradation products through O-O bond breaking.
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Self-sensitized photochemical behavior is potentially evaluated by DFT calculations.