A Study on Pathway and QSPR Models for Debromination of PBDEs with Pseudopotential Method

Li, Ling Yun; Lin, Yi Miao; Hu, Ji Wei

doi:10.4028/www.scientific.net/amr.997.25

Cited by 3 publications

(2 citation statements)

References 21 publications

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“…Many researchers simulated structures and studied the properties of PBDEs using quantum chemical methods [ 21 , 22 , 23 , 24 , 25 ]. Most of their theoretical results are consistent with the experimental data.…”

Section: Introductionmentioning

confidence: 99%

“…Pan et al further adopted the above basis set for bromine to study the photodegradation reaction of BDE-209 in tetrahydrofuran (THF) [ 37 ]. In our previous studies, the pseudo-potential SDD basis set was used for Br atom and 6-31+G(d) basis set for C, H, O atoms to obtain molecular descriptors, which were used to predict the debromination rate constants for PBDEs in both gas-phase and solution [ 23 , 38 ].…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers

Shi

et al. 2016

IJMS

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The B3LYP/6-311+G(d)-SDD method, which considers the relativistic effect of bromine, was adopted for the calculations of the selected polybrominated diphenyl ethers (PBDEs) in the present study, in which the B3LYP/6-311+G(d) method was also applied. The calculated values and experimental data for structural parameters of the selected PBDEs were compared to find the suitable theoretical methods for their structural optimization. The results show that the B3LYP/6-311+G(d) method can give the better results (with the root mean square errors (RMSEs) of 0.0268 for the C–Br bond and 0.0161 for the C–O bond) than the B3LYP/6-311+G(d)-SDD method. Then, the B3LYP/6-311+G(d) method was applied to predict the structures for the other selected PBDEs (both neutral and anionic species). The lowest unoccupied molecular orbital (LUMO) and the electron affinity are of a close relationship. The electron affinities (vertical electron affinity and adiabatic electron affinity) were discussed to study their electron capture abilities. To better estimate the conversion of configuration for PBDEs, the configuration transition states for BDE-5, BDE-22 and BDE-47 were calculated at the B3LYP/ 6-311+G(d) level in both gas phase and solution. The possible debromination pathway for BDE-22 were also studied, which have bromine substituents on two phenyl rings and the bromine on meta-position prefers to depart from the phenyl ring. The reaction profile of the electron-induced reductive debromination for BDE-22 were also shown in order to study its degradation mechanism.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers

Shi

et al. 2016

IJMS

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Nanoscale zero-valent metals: a review of synthesis, characterization, and applications to environmental remediation

Shi

et al. 2016

Environ Sci Pollut Res

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Engineered nanoscale zero-valent metals (NZVMs) representing the forefront of technologies have been considered as promising materials for environmental remediation and antimicrobial effect, due to their high reducibility and strong adsorption capability. This review is focused on the methodology for synthesis of bare NZVMs, supported NZVMs, modified NZVMs, and bimetallic systems with both traditional and green methods. Recent studies have demonstrated that self-assembly methods can play an important role for obtaining ordered, controllable, and tunable NZVMs. In addition to common characterization methods, the state-of-the-art methods have been developed to obtain the properties of NZVMs (e.g., granularity, size distribution, specific surface area, shape, crystal form, and chemical bond) with the resolution down to subnanometer scale. These methods include spherical aberration corrected scanning transmission electron microscopy (Cs-corrected STEM), electron energy-loss spectroscopy (EELS), and near edge X-ray absorption fine structure (NEXAFS). A growing body of experimental data has proven that nanoscale zero-valent iron (NZVI) is highly effective and versatile. This article discusses the applications of NZVMs to treatment of heavy metals, halogenated organic compounds, polycyclic aromatic hydrocarbons, nutrients, radioelements, and microorganisms, using both ex situ and in situ methods. Furthermore, this paper briefly describes the ecotoxicological effects for NZVMs and the research prospects related to their synthesis, modification, characterization, and applications.

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Dehalogenation of persistent halogenated organic compounds: A review of computational studies and quantitative structure–property relationships

Luo

Wei

et al. 2015

Chemosphere

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A Study on Pathway and QSPR Models for Debromination of PBDEs with Pseudopotential Method

Cited by 3 publications

References 21 publications

Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers

Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers

Nanoscale zero-valent metals: a review of synthesis, characterization, and applications to environmental remediation

Dehalogenation of persistent halogenated organic compounds: A review of computational studies and quantitative structure–property relationships

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