A density functional theory/time-dependent density functional theory study of the structure-related photochemical properties of hydroxylated polybrominated diphenyl ethers and methoxylated polybrominated diphenyl ethers and metal ion effects.

Se Wang, Shuwen Wang, Shaheen Shah, Longyan Li, Hao Fang, Ce Hao

Abstract read

In one paragraph

Article in Environmental science and pollution research international, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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0citing papers in PubMed

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3 · Its place in the literature

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0 citing papers in PubMed, 5 citations in OpenAlex.

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5 · Who and what money

Authors and funding

6 authors at 3 institutions in 2 countries.

Se WangSchool of Environmental Science and Engineering, Collaborative Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, Nanjing University of Information Science and Technology, Nanjing, 210044, China. wangse@nuist.edu.cn.

Shuwen WangSchool of Environmental Science and Engineering, Collaborative Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, Nanjing University of Information Science and Technology, Nanjing, 210044, China.

Shaheen ShahDepartment of Chemistry, Karakorum International University, Gilgit, Gilgit-Balitstan, 15100, Pakistan.

Longyan LiSchool of Environmental Science and Engineering, Collaborative Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, Nanjing University of Information Science and Technology, Nanjing, 210044, China.

Hao FangSchool of Environmental Science and Engineering, Collaborative Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, Nanjing University of Information Science and Technology, Nanjing, 210044, China.

Ce HaoState Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian, 116024, Liaoning, China.

Nanjing University of Information Science and Technology · CNDalian University · CNKarakoram International University · PK

Funding

National Natural Science Foundation of China 41601519Natural Science Foundation of Jiangsu Province BK20150891

6 · The paper itself

Abstract

As the derivatives and structural analogs of polybrominated diphenyl ethers (PBDEs), hydroxylated polybrominated diphenyl ethers (OH-PBDEs) and methoxylated polybrominated diphenyl ethers (MeO-PBDEs) have attracted increasing concern. However, knowledge of the photochemical behaviors of OH-PBDEs and MeO-PBDEs in water is limited. Here, we used density functional theory and time-dependent density functional theory to examine the structure-related photochemical properties of OH-PBDEs and MeO-PBDEs in water and the effects of metal ions as environmental factors. Eight 6-OH-PBDEs with 1-8 bromine substituents and eight 6-MeO-PBDEs with 1-8 bromine substituents were selected for this study. The optimized geometries of the selected congeners and their complexes with metals in the lowest excited triplet state (T

Indexed as

Halogenated Diphenyl EthersWater Pollutants, ChemicalBromineDensity Functional TheoryMetalsBromineHalogenated Diphenyl EthersMetalsWater Pollutants, ChemicalDensity functional theoryHydroxylated polybrominated diphenyl etherMetal ionsMethoxylated polybrominated diphenyl etherPhotodegradationPhotoreactivity

Identifiers

PMID31916157

DOI10.1007/s11356-019-07538-0

OpenAlexW2999231412

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.