NDLI: Degradation of one-side fully-chlorinated 1,2,3,4-tetrachloronaphthalene over Fe–Al composite oxides and its hypothesized reaction mechanism

Content Provider	Royal Society of Chemistry (RSC)
Author	Su, Guijin Liu, Guorui Li, Qianqian Lu, Huijie Liu, Yalu Gao, Lirong Zheng, Minghui Liu, Wenbin Pan, Wenxiao
Copyright Year	2017
Abstract	The degradation of 1,2,3,4-tetrachloronaphthalene (CN-27) featuring a one-side fully-chlorinated aromatic ring, was evaluated over three of the prepared rod-like Fe–Al composite oxides (FeAl-1, FeAl-5 and FeAl-10). The results showed that their reactive activities were in the order of FeAl-5 ≈ FeAl-10 ≫ FeAl-1, which could be attributed to their different pore structural properties and reactive sites caused by the different phase interaction between iron species and the γ-Al2O3. The generation of trichloronaphthalenes (1,2,3-TrCN and 1,2,4-TrCN, i.e. CN-13 and CN-14), dichloronaphthalenes (1,2-DiCN, 1,3-DiCN, 1,4-DiCN and 2,3-DiCN, i.e. CN-3, CN-4, CN-5 and CN-10) and monochloronaphthalenes (1-MoCN and 2-MoCN, i.e. CN-1 and CN-2) suggested the occurrence of successive hydrodechlorination reactions. The amount of CN-14 exceeded that of CN-13 from 71.5% to 77.7% across the three different systems, revealing the preferred occurrence of the first hydrodechlorination step at the β-position. This is dissimilar to the preference at the α-position observed during the dechlorination of octachloronaphthalene (CN-75) over micro/nano Fe3O4. The structural differences between one-side and two-side fully-chlorinated aromatic rings would have a pronounced impact on the reactivity of the chlorine substitution position. The major hydrodechlorination pathway was judged to be CN-27 → CN-14 → CN-4 → CN-2. Additionally, the detected 1,2,3,4,6-pentachloronaphthalene (CN-50) and 1,2,4,6/7-tetrachloronaphthalenes (CN-33/34) suggested the reverse chlorination reaction also happened while the hydrodechlorination reaction was occurring. The C–Cl bond dissociation energies (BDEs) of the parent and daughter polychlorinated naphthalene (PCN) congener were calculated using density functional theory (DFT), to achieve a deeper understanding of a different product yield distribution.
Starting Page	17577
Ending Page	17585
Page Count	9
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	7
Issue Number	29
Journal	RSC Advances
DOI	10.1039/c7ra01775h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Deeper Understanding Chlorine Bond-dissociation energy Polychlorinated naphthalene Biological specificity Density functional theory
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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